4-butoxybenzene-1-sulfonamide

• ChemBase ID: 82146
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: O(c1ccc(cc1)S(=O)(=O)N)CCCC
• Canonical SMILES: CCCCOc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H15NO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H2,11,12,13)
• InChIKey: GJCVWKPGGOMFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzene-1-sulfonamide
• IUPAC Traditional name: benzenesulfonamide, 4-butoxy-
• Synonyms: 4-(n-Butoxy)benzenesulphonamide; 4-butoxybenzene-1-sulfonamide

Database IDs

• CAS Number: 1138-58-5
• MDL Number: MFCD00833414
• PubChem SID: 162069265
• PubChem CID: 2049187

CALCULATED PROPERTIES

• Acid pKa: 10.500675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7455004
• LogD (pH = 7.4): 1.7451993
• Log P: 1.7455044
• Molar Refractivity: 58.5527 cm^3
• Polarizability: 23.662123 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%