2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid

C14H12ClNO4S — CID 107090572

IUPAC2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cccnc1CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClNO4S/c1-9-3-2-6-16-13(9)8-21(19,20)10-4-5-11(14(17)18)12(15)7-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZHQKPSIXEIAIRP-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.72
Rot. Bonds4

About 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid

2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 107090572) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID107090572
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cccnc1CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClNO4S/c1-9-3-2-6-16-13(9)8-21(19,20)10-4-5-11(14(17)18)12(15)7-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZHQKPSIXEIAIRP-UHFFFAOYSA-N
XLogP2.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 107090475
2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
CID 112650397
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
CID 107090547
2-chloro-4-[(2-chloro-3-pyridinyl)sulfamoyl]benzoic acid
CID 103710289
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651611

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid (CID 107090572) is 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid is Cc1cccnc1CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is ZHQKPSIXEIAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-9-3-2-6-16-13(9)8-21(19,20)10-4-5-11(14(17)18)12(15)7-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid?
2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 325.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107090572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).