4-[(3-methylphenyl)methylsulfonyl]benzoic acid

C15H14O4S — CID 24710637

IUPAC4-[(3-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1cccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H14O4S/c1-11-3-2-4-12(9-11)10-20(18,19)14-7-5-13(6-8-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyFTICPEFEMYPLHB-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.67
Rot. Bonds4

About 4-[(3-methylphenyl)methylsulfonyl]benzoic acid

4-[(3-methylphenyl)methylsulfonyl]benzoic acid (PubChem CID 24710637) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfonyl]benzoic acid
PubChem CID24710637
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-[(3-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1cccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H14O4S/c1-11-3-2-4-12(9-11)10-20(18,19)14-7-5-13(6-8-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyFTICPEFEMYPLHB-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
CID 58378906
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364
5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 55053756
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(3-methylphenyl)methylsulfonyl]benzoic acid (CID 24710637) is 4-[(3-methylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfonyl]benzoic acid is Cc1cccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is FTICPEFEMYPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11-3-2-4-12(9-11)10-20(18,19)14-7-5-13(6-8-14)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 4-[(3-methylphenyl)methylsulfonyl]benzoic acid?
4-[(3-methylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 24710637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).