2-(4-methylphenyl)sulfonylbenzoic acid

C14H12O4S — CID 71025633

IUPAC2-(4-methylphenyl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H12O4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyAFHYWIMTFWGSNZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-methylphenyl)sulfonylbenzoic acid

2-(4-methylphenyl)sulfonylbenzoic acid (PubChem CID 71025633) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylbenzoic acid
PubChem CID71025633
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-(4-methylphenyl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H12O4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyAFHYWIMTFWGSNZ-UHFFFAOYSA-N
XLogP2.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-(4-methylphenyl)sulfonylbenzohydrazide;molecular nitrogen
CID 86749256
2-(4-methylphenyl)sulfonylphenol
CID 10879464
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
phthalic acid;toluene
CID 174855044
2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid
CID 70919615
4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
CID 59604810
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylbenzoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonylbenzoic acid (CID 71025633) is 2-(4-methylphenyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylbenzoic acid?
The InChIKey is AFHYWIMTFWGSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)sulfonylbenzoic acid?
2-(4-methylphenyl)sulfonylbenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 71025633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).