2-(3-phenylpropanesulfonyl)acetic acid

• ChemBase ID: 257754
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(CC(=O)O)CCCc1ccccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)CCCc1ccccc1
• InChI: InChI=1S/C11H14O4S/c12-11(13)9-16(14,15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
• InChIKey: YLNFNPCLXMTRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09950402
• PubChem SID: 164313664
• PubChem CID: 17912434

CALCULATED PROPERTIES

• Acid pKa: 3.7116024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54412603
• LogD (pH = 7.4): -2.0572903
• Log P: 1.2434714
• Molar Refractivity: 60.2542 cm^3
• Polarizability: 24.26342 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%