Benzenesulfonic acid, 3,5-dimethyl-4-hydroxy-

HCID 89090

Notes Reactions

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Basic information

CAS: 21894-02-0
Standard SMILES: Cc1cc(S(=O)(=O)O)cc(C)c1O
InChIKey: DAXOZXAQOUHXEH-UHFFFAOYSA-N
Molecular formula: C8H10O4S
Average molar mass: 202.23 g/mol
Monoisotopic mass: 202.02997997

Names & identifiers

Preferred name: Benzenesulfonic acid, 3,5-dimethyl-4-hydroxy-
IUPAC: 4-hydroxy-3,5-dimethylbenzenesulfonic acid

Names & synonyms

2,6-Dimethylphenol-4-sulfonic acidBenzenesulfonic acid, 4-hydroxy-3,5-dimethyl-DX80-23,5-Xylenesulfonic acid, 4-hydroxy-DTXSID2073433Benzenesulfonic acid, 3,5-dimethyl-4-hydroxy-RefChem:325537DTXCID303657121894-02-04-hydroxy-3,5-dimethylbenzene-1-sulfonic acidSCHEMBL10719866

Database identifiers

CAS: 21894-02-0
PubChem CID: 89090
DTXSID: DTXSID2073433
Nikkaji: J1.610.119B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 83 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 254

Related reactions

2 records

New reaction record

HRID 207759As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 699723As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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