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

C15H14O4S — CID 24705378

IUPAC4-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H14O4S/c1-11-2-4-12(5-3-11)10-20(18,19)14-8-6-13(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyBZNOFMDVKROUNS-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.67
Rot. Bonds4

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

4-[(4-methylphenyl)methylsulfonyl]benzoic acid (PubChem CID 24705378) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfonyl]benzoic acid
PubChem CID24705378
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H14O4S/c1-11-2-4-12(5-3-11)10-20(18,19)14-8-6-13(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyBZNOFMDVKROUNS-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-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
CID 158355468
CID 158355468
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]benzoic acid (CID 24705378) is 4-[(4-methylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfonyl]benzoic acid is Cc1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is BZNOFMDVKROUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11-2-4-12(5-3-11)10-20(18,19)14-8-6-13(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylphenyl)methylsulfonyl]benzoic acid?
4-[(4-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-[(4-methylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 24705378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).