2-(propane-2-sulfonyl)benzoic acid

• ChemBase ID: 37632
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)C(C)C
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C10H12O4S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: OCZDZBRGVFNGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-(propane-2-sulfonyl)benzoic acid
• Synonyms: 2-(Isopropylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09934659
• PubChem SID: 161000939
• PubChem CID: 22953691

CALCULATED PROPERTIES

• Acid pKa: 2.2899036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4914023
• LogD (pH = 7.4): -1.9693129
• Log P: 1.5488987
• Molar Refractivity: 56.3192 cm^3
• Polarizability: 22.373703 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%