1-isothiocyanato-4-(4-isothiocyanatobenzenesulfonyl)benzene

• ChemBase ID: 51968
• Molecular Formular: C14H8N2O2S3
• Molecular Mass: 332.42052
• Monoisotopic Mass: 331.97479051
• SMILES: c1cc(ccc1N=C=S)S(=O)(=O)c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C14H8N2O2S3/c17-21(18,13-5-1-11(2-6-13)15-9-19)14-7-3-12(4-8-14)16-10-20/h1-8H
• InChIKey: PQCJXOVOHXALIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(4-isothiocyanatobenzenesulfonyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(4-isothiocyanatobenzenesulfonyl)benzene
• Synonyms: Isothiocyanatophenyl sulfone

Database IDs

• CAS Number: 4430-49-3
• MDL Number: MFCD00041098
• PubChem SID: 162056731
• PubChem CID: 284732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9717298
• LogD (pH = 7.4): 4.9717307
• Log P: 4.9717307
• Molar Refractivity: 93.716 cm^3
• Polarizability: 35.77513 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false