3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid

C16H14Cl2O4S — CID 11530868

IUPAC3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4S/c1-23(21,22)12-5-6-13(15(18)9-12)14-8-11(17)4-2-10(14)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20)
InChIKeyYHKLYFDOEFAGKE-UHFFFAOYSA-N
MW373.26 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid

3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid (PubChem CID 11530868) has the molecular formula C16H14Cl2O4S and a molecular weight of 373.26 g/mol. Its IUPAC name is 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid
PubChem CID11530868
Molecular FormulaC16H14Cl2O4S
Molecular Weight373.26 g/mol
Exact Mass372.00
IUPAC Name3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4S/c1-23(21,22)12-5-6-13(15(18)9-12)14-8-11(17)4-2-10(14)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20)
InChIKeyYHKLYFDOEFAGKE-UHFFFAOYSA-N
XLogP4.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-[6-(2,4-dichlorophenyl)-2-methyl-3-pyridinyl]propanoic acid
CID 82452786
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
CID 71057158
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
3-[2,6-dichloro-4-(2,4-dichlorophenyl)phenyl]propanoic acid
CID 59946858
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
CID 117369319
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid (CID 11530868) is 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid is CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid?
The InChIKey is YHKLYFDOEFAGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4S/c1-23(21,22)12-5-6-13(15(18)9-12)14-8-11(17)4-2-10(14)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20).
What are the key properties of 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid?
3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid has a molecular weight of 373.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 11530868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).