2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid

C14H10Cl2O4S — CID 107090467

IUPAC2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H10Cl2O4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-12(14(17)18)13(16)7-11/h1-7H,8H2,(H,17,18)
InChIKeyVZDLKQSRZGBTJE-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid

2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid (PubChem CID 107090467) has the molecular formula C14H10Cl2O4S and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
PubChem CID107090467
Molecular FormulaC14H10Cl2O4S
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H10Cl2O4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-12(14(17)18)13(16)7-11/h1-7H,8H2,(H,17,18)
InChIKeyVZDLKQSRZGBTJE-UHFFFAOYSA-N
XLogP3.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
CID 107090547
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
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-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 107090572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid (CID 107090467) is 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is VZDLKQSRZGBTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-12(14(17)18)13(16)7-11/h1-7H,8H2,(H,17,18).
What are the key properties of 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid?
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid has a molecular weight of 345.20 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107090467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).