2-(Butylamino)ethanesulphonic acid

HCID 87147

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Basic information

CAS: 17527-07-0
Standard SMILES: CCCCNCCS(=O)(=O)O
InChIKey: IPRSYPLQDZLFFB-UHFFFAOYSA-N
Molecular formula: C6H15NO3S
Average molar mass: 181.26 g/mol
Monoisotopic mass: 181.07726451

Names & identifiers

Preferred name: 2-(Butylamino)ethanesulphonic acid
IUPAC: 2-(butylamino)ethanesulfonic acid

Names & synonyms

2-(butylamino)ethanesulfonic acid17527-07-02-(Butylamino)ethanesulphonic acidbutyltaurinEINECS 241-524-12-(butylamino)ethane-1-sulfonic acidNQL65598HCSCHEMBL1954602DTXSID20169961IPRSYPLQDZLFFB-UHFFFAOYSA-NEthanesulfonic acid, 2-(butylamino)-NS00025752

Database identifiers

CAS: 17527-07-0
PubChem CID: 87147
DTXSID: DTXSID20169961
UNII: NQL65598HC
EC Number: 241-524-1
Nikkaji: J287.071A

Properties

Computed structural properties

XLogP: -2.3
Topological polar surface area: 74.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 171

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