ContaminantDB: 1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]-N-[3-(hydroxydimethylamino)propyl]butane-1-sulfonamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:48:22 UTC

Update Date

2026-03-26 20:39:47 UTC

Accession Number

CHEM044149

Identification

Common Name

1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]-N-[3-(hydroxydimethylamino)propyl]butane-1-sulfonamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({[3-(hydroxydimethylazaniumyl)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido--sulphanyl)oxidanyl	Generator
({[3-(hydroxydimethylazaniumyl)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-λ⁴-sulphanyl)oxidanyl	Generator

Chemical Formula

C₉H₁₄F₉N₂O₃S

Average Molecular Mass

401.270 g/mol

Monoisotopic Mass

401.058 g/mol

CAS Registry Number

179005-06-2

IUPAC Name

({[3-(hydroxydimethylazaniumyl)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl)oxidanyl

Traditional Name

({[3-(hydroxydimethylammonio)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl)oxidanyl

SMILES

C[N+](C)(O)CCCNS([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C9H14F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19,21H,3-5H2,1-2H3

InChI Key

VMBUDJJJCUKMMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-organohydroxylamines. These are organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-organohydroxylamines

Direct Parent

N-organohydroxylamines

Alternative Parents

Substituents

N-organohydroxylamine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organosulfur compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
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	0.025 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	7.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	75.4 m³·mol⁻¹	ChemAxon
Polarizability	27.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0f89-0978300000-923df454fa247782ce28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-2791000000-cc84660069ae2da34e27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-6931000000-5a5d7f5fee8c67712443	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1210900000-436f1c86af8980b5240e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-5090200000-d13e548c34b671142613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1940000000-79dfa928a9a11dc4f55e	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

Not Available

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-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]-N-[3-(hydroxydimethylamino)propyl]butane-1-sulfonamide (CHEM044149)

Structure for CHEM044149: 1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]-N-[3-(hydroxydimethylamino)propyl]butane-1-sulfonamide