3-(4-methylbenzenesulfonyl)propanoic acid

• ChemBase ID: 16802
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(S(=O)(=O)CCC(=O)O)ccc(cc1)C
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: HXZLEMZJRUFEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-methylbenzenesulfonyl)propanoic acid
• Synonyms: 3-(Toluene-4-sulfonyl)-propionic acid; 3-[(4-Methylphenyl)sulfonyl]propanoic acid

Database IDs

• CAS Number: 10154-76-4
• MDL Number: MFCD00222077
• PubChem SID: 160980109
• PubChem CID: 780814

CALCULATED PROPERTIES

• Acid pKa: 3.5419016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7571953
• LogD (pH = 7.4): -2.1682823
• Log P: 1.194161
• Molar Refractivity: 55.8038 cm^3
• Polarizability: 22.325275 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Partition Coefficient: 0.995
• Hydrophobicity(logP): 0.954

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%