1-isocyanato-4-methanesulfonylbenzene

• ChemBase ID: 286043
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: S(=O)(=O)(c1ccc(N=C=O)cc1)C
• Canonical SMILES: O=C=Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H7NO3S/c1-13(11,12)8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: CHQDWIYBVHWYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-isocyanato-4-methanesulfonylbenzene
• Synonyms: 1-isocyanato-4-methanesulfonylbenzene

Database IDs

• MDL Number: MFCD18251113
• PubChem SID: 180671574
• PubChem CID: 12448959

CALCULATED PROPERTIES

• Acid pKa: 19.687592
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72311
• LogD (pH = 7.4): 0.72311
• Log P: 0.72311
• Molar Refractivity: 49.1336 cm^3
• Polarizability: 18.680584 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.814

Product Information

• Purity: 95%