4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27639
• Molecular Formular: C7H6N2O2S2
• Molecular Mass: 214.26474
• Monoisotopic Mass: 213.98706944
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)N
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
• InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanatobenzenesulfonamide
• Synonyms: 4-Isothiocyanatobenzenesulfonamide

Database IDs

• CAS Number: 51908-29-3
• MDL Number: MFCD00079768
• PubChem SID: 160990946
• PubChem CID: 521359

CALCULATED PROPERTIES

• Acid pKa: 10.099343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6010916
• LogD (pH = 7.4): 1.6003338
• Log P: 1.6011018
• Molar Refractivity: 55.2788 cm^3
• Polarizability: 21.313591 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%