3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid

C10H11ClO4S — CID 54072627

IUPAC3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO4S/c1-7-2-3-8(6-9(7)11)16(14,15)5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyMHNGCCYXDGIRBQ-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.90
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid

3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid (PubChem CID 54072627) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
PubChem CID54072627
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO4S/c1-7-2-3-8(6-9(7)11)16(14,15)5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyMHNGCCYXDGIRBQ-UHFFFAOYSA-N
XLogP1.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid
CID 57136450
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
2-(4-chloro-3-methylphenyl)sulfonylacetic acid
CID 12678153
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-(3-hydroxyphenyl)sulfonylpropanoic acid
CID 84693395
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
CID 71057158

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid (CID 54072627) is 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid is Cc1ccc(S(=O)(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid?
The InChIKey is MHNGCCYXDGIRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-7-2-3-8(6-9(7)11)16(14,15)5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid?
3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 54072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).