3-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 242758
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1cc(C(C)C)ccc1)N
• Canonical SMILES: CC(c1cccc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H13NO2S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
• InChIKey: BNWXZHIYRPWHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-isopropylbenzenesulfonamide
• Synonyms: 3-(propan-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11650799
• PubChem SID: 164298668
• PubChem CID: 23273743

CALCULATED PROPERTIES

• Acid pKa: 10.258279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8242791
• LogD (pH = 7.4): 1.8237529
• Log P: 1.8242857
• Molar Refractivity: 52.4067 cm^3
• Polarizability: 21.050348 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%