ChemFOnt: Showing chemical card for 2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid (CFc000042157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:31 UTC

Chemfont ID

CFc000042157

Molecule Identification

Common Name

2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid

Definition

2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid, also known as 2-(N-ethyl-perfluorooctane sulfonamido) acetate or 2991-50-6, is classified as a perfluorooctane sulfonic acid or a perfluorooctane sulfonic acid derivative. Perfluorooctane sulfonic acids are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms. 2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid is considered to be practically insoluble (in water) and acidic. (ChemoSummarizer)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(N-Ethyl-perfluorooctane sulfonamido) acetic acid	ChEBI
2-(N-Ethyl-perfluorooctane sulfonamido) acetate	Generator
2-(N-Ethyl-perfluorooctane sulphonamido) acetate	Generator
2-(N-Ethyl-perfluorooctane sulphonamido) acetic acid	Generator
2-(N-Ethyl-perfluorooctane sulfanamido) acetate	Generator
2-(N-Ethyl-perfluorooctane sulphanamido) acetate	Generator
2-(N-Ethyl-perfluorooctane sulphanamido) acetic acid	Generator
N-Ethylperfluorooctane sulfonamidoacetate	HMDB
N-Ethylperfluorooctane sulphonamidoacetate	HMDB
N-Ethylperfluorooctane sulphonamidoacetic acid	HMDB
N-Ethyl-N-((heptadecafluorooctyl)sulfonyl)glycine	HMDB
N-Ethyl-N-((heptadecafluorooctyl)sulfonyl)glycine potassium salt	HMDB

Chemical Formula

C₁₂H₈F₁₇NO₄S

Average Molecular Weight

585.234

Monoisotopic Molecular Weight

584.990257924

IUPAC Name

2-(N-ethylheptadecafluorooctanesulfonamido)acetic acid

Traditional Name

(N-ethylheptadecafluorooctanesulfonamido)acetic acid

CAS Registry Number

2991-50-6

SMILES

CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)

InChI Key

CKRXVVGETMYFIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluorooctane sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluorooctane sulfonic acid or derivatives
Perfluoroalkane sulfonamidoacetal
Alpha-amino acid or derivatives
Organic sulfonic acid amide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:83507 )
monocarboxylic acid (CHEBI:83507 )
sulfonamide (CHEBI:83507 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061741)

Cellular substructure

Membrane (HMDB: HMDB0061741)

Source

Exogenous

Exogenous (HMDB: HMDB0061741)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.86	ALOGPS
logP	5.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	73.14 m³·mol⁻¹	ChemAxon
Polarizability	32.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061741

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18134

PDB ID

Not Available

ChEBI ID

83507

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid (CFc000042157)

MOL for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

3D MOL for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

3D SDF for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

3D-SDF for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

PDB for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

3D PDB for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

SMILES for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

INCHI for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

Structure for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)

3D Structure for CFc000042157 (2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid)