4-isothiocyanato-N-methylbenzene-1-sulfonamide

• ChemBase ID: 27692
• Molecular Formular: C8H8N2O2S2
• Molecular Mass: 228.29132
• Monoisotopic Mass: 228.00271951
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)NC
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C8H8N2O2S2/c1-9-14(11,12)8-4-2-7(3-5-8)10-6-13/h2-5,9H,1H3
• InChIKey: RWAPCVBNVCMXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-methylbenzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09971957
• PubChem SID: 160990999
• PubChem CID: 22344696

CALCULATED PROPERTIES

• Acid pKa: 10.057602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8247668
• LogD (pH = 7.4): 1.8239324
• Log P: 1.8247778
• Molar Refractivity: 60.1755 cm^3
• Polarizability: 23.148354 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false