2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid

C16H13ClO4S — CID 54434229

IUPAC2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C=Cc1ccccc1
InChIInChI=1S/C16H13ClO4S/c1-22(20,21)14-10-9-13(16(18)19)15(17)12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyWJPRBOYPQMKDRS-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.61
Rot. Bonds4

About 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid

2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid (PubChem CID 54434229) has the molecular formula C16H13ClO4S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
PubChem CID54434229
Molecular FormulaC16H13ClO4S
Molecular Weight336.80 g/mol
Exact Mass336.02
IUPAC Name2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C=Cc1ccccc1
InChIInChI=1S/C16H13ClO4S/c1-22(20,21)14-10-9-13(16(18)19)15(17)12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyWJPRBOYPQMKDRS-UHFFFAOYSA-N
XLogP3.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
stilbene;sulfuric acid
CID 67612140
acetic acid;stilbene
CID 172803728
2-chloro-4-(2-methylsulfonylanilino)benzoic acid
CID 61399248
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
CID 149137803
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
CID 176825730
2-bromo-4-(2-phenylethenyl)benzoic acid
CID 57235954
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid?
The IUPAC name of 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid (CID 54434229) is 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C=Cc1ccccc1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid?
The InChIKey is WJPRBOYPQMKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4S/c1-22(20,21)14-10-9-13(16(18)19)15(17)12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19).
What are the key properties of 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid?
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid has a molecular weight of 336.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 54434229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).