4-(propane-2-sulfonyl)benzoic acid

• ChemBase ID: 117643
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12O4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: BOJGIPHAFYLYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(propane-2-sulfonyl)benzoic acid
• Synonyms: 4-(propane-2-sulfonyl)benzoic acid; 4-(isopropylsulfonyl)benzoic acid

Database IDs

• CAS Number: 20884-61-1
• MDL Number: MFCD09928170
• PubChem SID: 162102508
• PubChem CID: 23588347

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.4021658
• LogD (pH = 7.4): -1.8134478
• Log P: 1.5488987
• Molar Refractivity: 56.3192 cm^3
• Polarizability: 22.370811 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5422046
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Partition Coefficient: 1.928
• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%; 95+%