2-phenylpropane-1-sulfonamide

• ChemBase ID: 237345
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(CC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)CS(=O)(=O)N
• InChI: InChI=1S/C9H13NO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,10,11,12)
• InChIKey: HXLOQIXEAPZOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropane-1-sulfonamide
• IUPAC Traditional name: 2-phenylpropane-1-sulfonamide
• Synonyms: 2-phenylpropane-1-sulfonamide

Database IDs

• MDL Number: MFCD16672062
• PubChem SID: 164293255
• PubChem CID: 23502069

CALCULATED PROPERTIES

• Acid pKa: 11.029628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9950457
• LogD (pH = 7.4): 0.9949566
• Log P: 0.99504685
• Molar Refractivity: 52.0299 cm^3
• Polarizability: 21.163923 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%