4-(4-methylphenyl)sulfonylbenzene-1,2-diol

C13H12O4S — CID 881426

IUPAC4-(4-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C13H12O4S/c1-9-2-4-10(5-3-9)18(16,17)11-6-7-12(14)13(15)8-11/h2-8,14-15H,1H3
InChIKeyOGIVREKRNQXGTA-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.24
Rot. Bonds2

About 4-(4-methylphenyl)sulfonylbenzene-1,2-diol

4-(4-methylphenyl)sulfonylbenzene-1,2-diol (PubChem CID 881426) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonylbenzene-1,2-diol
PubChem CID881426
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4-(4-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C13H12O4S/c1-9-2-4-10(5-3-9)18(16,17)11-6-7-12(14)13(15)8-11/h2-8,14-15H,1H3
InChIKeyOGIVREKRNQXGTA-UHFFFAOYSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonylbenzene-1,2-diol?
The IUPAC name of 4-(4-methylphenyl)sulfonylbenzene-1,2-diol (CID 881426) is 4-(4-methylphenyl)sulfonylbenzene-1,2-diol.
What is the SMILES notation for 4-(4-methylphenyl)sulfonylbenzene-1,2-diol?
The canonical SMILES for 4-(4-methylphenyl)sulfonylbenzene-1,2-diol is Cc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonylbenzene-1,2-diol?
The InChIKey is OGIVREKRNQXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-9-2-4-10(5-3-9)18(16,17)11-6-7-12(14)13(15)8-11/h2-8,14-15H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonylbenzene-1,2-diol?
4-(4-methylphenyl)sulfonylbenzene-1,2-diol has a molecular weight of 264.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonylbenzene-1,2-diol is sourced from PubChem (CID 881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).