2-(3-phenylpropanesulfonyl)benzoic acid

• ChemBase ID: 60236
• Molecular Formular: C16H16O4S
• Molecular Mass: 304.36084
• Monoisotopic Mass: 304.07692999
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)CCCc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)CCCc1ccccc1
• InChI: InChI=1S/C16H16O4S/c17-16(18)14-10-4-5-11-15(14)21(19,20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,17,18)
• InChIKey: DJIZDGXYGMMKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropanesulfonyl)benzoic acid
• IUPAC Traditional name: 2-(3-phenylpropanesulfonyl)benzoic acid
• Synonyms: 2-[(3-Phenylpropyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD13374206
• PubChem SID: 162025977
• PubChem CID: 29556583

CALCULATED PROPERTIES

• Acid pKa: 2.2948072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044046313
• LogD (pH = 7.4): -0.437056
• Log P: 3.0810294
• Molar Refractivity: 81.2034 cm^3
• Polarizability: 31.916344 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false