2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid

C15H14O6S — CID 166627331

IUPAC2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H14O6S/c1-21-11-7-10(14(15(17)18)13(16)8-11)9-22(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyDEEUZKRCUQAMFO-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.07
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid

2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid (PubChem CID 166627331) has the molecular formula C15H14O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid
PubChem CID166627331
Molecular FormulaC15H14O6S
Molecular Weight322.34 g/mol
Exact Mass322.05
IUPAC Name2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H14O6S/c1-21-11-7-10(14(15(17)18)13(16)8-11)9-22(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyDEEUZKRCUQAMFO-UHFFFAOYSA-N
XLogP2.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid (CID 166627331) is 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)c(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid?
The InChIKey is DEEUZKRCUQAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S/c1-21-11-7-10(14(15(17)18)13(16)8-11)9-22(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid?
2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid has a molecular weight of 322.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 166627331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).