4-(propane-1-sulfonyl)benzoic acid

• ChemBase ID: 278973
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: YQQVAQOZIVPLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(propane-1-sulfonyl)benzoic acid
• Synonyms: 4-(propane-1-sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09949156
• PubChem SID: 164334883
• PubChem CID: 188497

CALCULATED PROPERTIES

• Acid pKa: 3.5454733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44525972
• LogD (pH = 7.4): -1.858643
• Log P: 1.5026568
• Molar Refractivity: 56.5074 cm^3
• Polarizability: 22.37093 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%