4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid

C14H11ClO4S — CID 59604810

IUPAC4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C14H11ClO4S/c1-9-8-10(6-7-11(9)14(16)17)20(18,19)13-5-3-2-4-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyAIMIHTOFYZWGBN-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.18
Rot. Bonds3

About 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid

4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid (PubChem CID 59604810) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
PubChem CID59604810
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C14H11ClO4S/c1-9-8-10(6-7-11(9)14(16)17)20(18,19)13-5-3-2-4-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyAIMIHTOFYZWGBN-UHFFFAOYSA-N
XLogP3.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
4-(2-hydroxyphenyl)sulfonyl-2-methylphenol
CID 101301578
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
CID 19871379
2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid
CID 142647932
2-[(2-chlorophenyl)sulfonylamino]-5-methylbenzoic acid
CID 28970995
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
3-chloro-2-[(2-chlorophenyl)sulfonylamino]benzoic acid
CID 45314134
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-(4-chloro-3-sulfobenzoyl)benzoic acid
CID 12850057

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid (CID 59604810) is 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid is Cc1cc(S(=O)(=O)c2ccccc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid?
The InChIKey is AIMIHTOFYZWGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-9-8-10(6-7-11(9)14(16)17)20(18,19)13-5-3-2-4-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid?
4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid has a molecular weight of 310.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 59604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).