4-(isothiocyanatomethyl)benzene-1-sulfonamide

• ChemBase ID: 268252
• Molecular Formular: C8H8N2O2S2
• Molecular Mass: 228.29132
• Monoisotopic Mass: 228.00271951
• SMILES: S(=O)(=O)(c1ccc(cc1)CN=C=S)N
• Canonical SMILES: S=C=NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O2S2/c9-14(11,12)8-3-1-7(2-4-8)5-10-6-13/h1-4H,5H2,(H2,9,11,12)
• InChIKey: ULZLNKDNBDCKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isothiocyanatomethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(isothiocyanatomethyl)benzenesulfonamide
• Synonyms: 4-(isothiocyanatomethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11131119
• PubChem SID: 164324162
• PubChem CID: 12125208

CALCULATED PROPERTIES

• Acid pKa: 10.213736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4001465
• LogD (pH = 7.4): 1.3995637
• Log P: 1.400154
• Molar Refractivity: 58.0996 cm^3
• Polarizability: 23.16619 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%