2-methyl-3-methylsulfonylbenzene-1,4-diol

C8H10O4S — CID 130033370

IUPAC2-methyl-3-methylsulfonylbenzene-1,4-diol
SMILESCc1c(O)ccc(O)c1S(C)(=O)=O
InChIInChI=1S/C8H10O4S/c1-5-6(9)3-4-7(10)8(5)13(2,11)12/h3-4,9-10H,1-2H3
InChIKeyNLGAYCCTNGSZEP-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.81
Rot. Bonds1

About 2-methyl-3-methylsulfonylbenzene-1,4-diol

2-methyl-3-methylsulfonylbenzene-1,4-diol (PubChem CID 130033370) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonylbenzene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-methylsulfonylbenzene-1,4-diol
PubChem CID130033370
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name2-methyl-3-methylsulfonylbenzene-1,4-diol
SMILESCc1c(O)ccc(O)c1S(C)(=O)=O
InChIInChI=1S/C8H10O4S/c1-5-6(9)3-4-7(10)8(5)13(2,11)12/h3-4,9-10H,1-2H3
InChIKeyNLGAYCCTNGSZEP-UHFFFAOYSA-N
XLogP0.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-methyl-3-methylsulfonylbenzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
CID 117337810
1-(3-hydroxy-2-methylsulfonylphenyl)propan-2-one
CID 117328853
CID 6366018
CID 6366018
2,3-dimethylphenol;sulfuric acid
CID 70184177
(3-hydroxy-2-methylsulfonylphenyl)methanesulfonyl chloride
CID 117458220
2-fluoro-6-hydroxy-3-methylbenzenesulfonyl chloride
CID 84789817
3-(3-hydroxy-2-methylsulfonylphenyl)propanal
CID 117328828
3-(aminooxymethyl)-2-methylsulfonylphenol
CID 117309189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonylbenzene-1,4-diol?
The IUPAC name of 2-methyl-3-methylsulfonylbenzene-1,4-diol (CID 130033370) is 2-methyl-3-methylsulfonylbenzene-1,4-diol.
What is the SMILES notation for 2-methyl-3-methylsulfonylbenzene-1,4-diol?
The canonical SMILES for 2-methyl-3-methylsulfonylbenzene-1,4-diol is Cc1c(O)ccc(O)c1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonylbenzene-1,4-diol?
The InChIKey is NLGAYCCTNGSZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-5-6(9)3-4-7(10)8(5)13(2,11)12/h3-4,9-10H,1-2H3.
What are the key properties of 2-methyl-3-methylsulfonylbenzene-1,4-diol?
2-methyl-3-methylsulfonylbenzene-1,4-diol has a molecular weight of 202.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonylbenzene-1,4-diol is sourced from PubChem (CID 130033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).