Gualenic Acid

HCID 2275

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Basic information

CAS: 16915-32-5
Standard SMILES: Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2
InChIKey: VIZXMHCBZLGUET-UHFFFAOYSA-N
Molecular formula: C15H18O3S
Average molar mass: 278.4 g/mol
Monoisotopic mass: 278.09766561

Overview

Sodium gualenate is a sesquiterpenoid.

Names & identifiers

Preferred name: Gualenic Acid
IUPAC: 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid

Names & synonyms

Gualenic acid16915-32-5GR01836V0KGuaiazulene sulfonic acidDTXSID10168665RefChem:144613DTXCID40911565-Isopropyl-3,8-dimethylazulene-1-sulfonic acid3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonic acidUNII-GR01836V0Ksodium-gualenate

Show more names

1,4-dimethyl-7-isopropylazulene-3-sulfonic acidSCHEMBL2734180GUALENIC ACID [WHO-DD]CHEMBL1852533SCHEMBL316322051-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-CHEBI:135153EN300-25302803

Database identifiers

CAS: 16915-32-5
PubChem CID: 2275
DTXSID: DTXSID10168665
ChEMBL: CHEMBL1852533
ChEBI: CHEBI:135153
UNII: GR01836V0K
Nikkaji: J3.564.993J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 410

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