ContaminantDB: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:33 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011134

Identification

Common Name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₁H₈F₁₇NO₃S

Average Molecular Mass

557.220 g/mol

Monoisotopic Mass

556.995 g/mol

CAS Registry Number

24448-09-7

IUPAC Name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

Traditional Name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

SMILES

CN(CCO)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/C11H8F17NO3S/c1-29(2-3-30)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h30H,2-3H2,1H3

InChI Key

PLGACQRCZCVKGK-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 sulfonamidoethanol
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Alkanolamine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.92	ALOGPS
logP	4.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.54	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	68.6 m³·mol⁻¹	ChemAxon
Polarizability	29.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-2450290000-02fce79efe51175fb1ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1200920000-791ae112993074d77a1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9710000000-fa807c28759e3f88a1c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0971010000-ed577f2b9264b2db68da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00li-3000390000-1f3643ba93008e1a461b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01po-9411000000-0ea7e3e6d0315336abb2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

90507

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide (CHEM011134)

Structure for CHEM011134: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide