4-(benzylsulfonylmethyl)benzoic acid

C15H14O4S — CID 43444416

IUPAC4-(benzylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c16-15(17)14-8-6-13(7-9-14)11-20(18,19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
InChIKeyNQEIZYIBFWAZGX-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.50
Rot. Bonds5

About 4-(benzylsulfonylmethyl)benzoic acid

4-(benzylsulfonylmethyl)benzoic acid (PubChem CID 43444416) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(benzylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(benzylsulfonylmethyl)benzoic acid
PubChem CID43444416
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-(benzylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c16-15(17)14-8-6-13(7-9-14)11-20(18,19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
InChIKeyNQEIZYIBFWAZGX-UHFFFAOYSA-N
XLogP2.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(benzylsulfonylmethyl)benzoic acid 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-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974078
2-(benzylsulfonylmethyl)furan-3-carboxylic acid
CID 43477672

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(benzylsulfonylmethyl)benzoic acid (CID 43444416) is 4-(benzylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(benzylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(benzylsulfonylmethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-(benzylsulfonylmethyl)benzoic acid?
The InChIKey is NQEIZYIBFWAZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c16-15(17)14-8-6-13(7-9-14)11-20(18,19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17).
What are the key properties of 4-(benzylsulfonylmethyl)benzoic acid?
4-(benzylsulfonylmethyl)benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 43444416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).