4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid

C14H11ClO4S — CID 62646802

IUPAC4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H11ClO4S/c15-12-2-1-3-13(8-12)20(18,19)9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyFFZYWVOYAYCETQ-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.01
Rot. Bonds4

About 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid

4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid (PubChem CID 62646802) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
PubChem CID62646802
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H11ClO4S/c15-12-2-1-3-13(8-12)20(18,19)9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyFFZYWVOYAYCETQ-UHFFFAOYSA-N
XLogP3.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63639072
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid (CID 62646802) is 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid?
The InChIKey is FFZYWVOYAYCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c15-12-2-1-3-13(8-12)20(18,19)9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid?
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid has a molecular weight of 310.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 62646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).