3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid

C16H15ClO4S — CID 10783242

IUPAC3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)C(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C16H15ClO4S/c1-11-2-8-14(9-3-11)22(20,21)15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyMQEZUEVBDJBKTP-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.12
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid

3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid (PubChem CID 10783242) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid
PubChem CID10783242
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)C(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C16H15ClO4S/c1-11-2-8-14(9-3-11)22(20,21)15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyMQEZUEVBDJBKTP-UHFFFAOYSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid (CID 10783242) is 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid is Cc1ccc(S(=O)(=O)C(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid?
The InChIKey is MQEZUEVBDJBKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-11-2-8-14(9-3-11)22(20,21)15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid?
3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid has a molecular weight of 338.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 10783242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).