Hexane-1-sulfonic acid

HCID 49937

Completing data — usually done within a minute

Substructure search Find similar structures

Basic information

CAS: 13595-73-8
Standard SMILES: CCCCCCS(=O)(=O)O
InChIKey: FYAQQULBLMNGAH-UHFFFAOYSA-N
Molecular formula: C6H14O3S
Average molar mass: 166.24 g/mol
Monoisotopic mass: 166.06636531

Overview

1-hexanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is hexyl. It has a role as a chromatographic reagent.

Names & identifiers

Preferred name: Hexane-1-sulfonic acid
IUPAC: hexane-1-sulfonic acid

Names & synonyms

Hexane-1-sulfonic AcidRefChem:786326975-377-6hexanesulfonic acid13595-73-8hexane-1-sulphonic acid1-HEXANESULFONICACIDSCHEMBL22200SCHEMBL147580SCHEMBL266229SCHEMBL296297SCHEMBL1180494

Show more names

SCHEMBL4273617SCHEMBL4279355SCHEMBL9683215CHEMBL1208318DTXSID20275556CHEBI:231577MFCD00066395AKOS006230662

Database identifiers

CAS: 13595-73-8
PubChem CID: 49937
DTXSID: DTXSID20275556
ChEMBL: CHEMBL1208318
ChEBI: CHEBI:231577
EC Number: 975-377-6
Nikkaji: J323.650A

Properties

Computed structural propertiesFilling in

XLogP: 1.4
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.