3-(4-methylphenyl)-4-methylsulfonylbenzoic acid

C15H14O4S — CID 175686540

IUPAC3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C15H14O4S/c1-10-3-5-11(6-4-10)13-9-12(15(16)17)7-8-14(13)20(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyQTQFXLGSBXDKFN-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.76
Rot. Bonds3

About 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid

3-(4-methylphenyl)-4-methylsulfonylbenzoic acid (PubChem CID 175686540) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
PubChem CID175686540
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C15H14O4S/c1-10-3-5-11(6-4-10)13-9-12(15(16)17)7-8-14(13)20(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyQTQFXLGSBXDKFN-UHFFFAOYSA-N
XLogP2.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)
CID 88618208
3-formyl-4-methylsulfonylbenzoic acid
CID 154331203
4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
CID 161199117
6-methylazulene-2-carboxylic acid
CID 57055895
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
indigane;4-methylbenzoic acid
CID 173230327
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
CID 144851372

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid (CID 175686540) is 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid is Cc1ccc(-c2cc(C(=O)O)ccc2S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid?
The InChIKey is QTQFXLGSBXDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-10-3-5-11(6-4-10)13-9-12(15(16)17)7-8-14(13)20(2,18)19/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid?
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 175686540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).