N-(4-methylphenyl)-S'-phenylcarbamoyl isocyanate

• ChemBase ID: 229069
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: S(=O)(=O)(N(C(=O)N=C=O)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: O=C=NC(=O)N(S(=O)(=O)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C15H12N2O4S/c1-12-7-9-13(10-8-12)17(15(19)16-11-18)22(20,21)14-5-3-2-4-6-14/h2-10H,1H3
• InChIKey: SCFXAXZUUKPJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-S'-phenylcarbamoyl isocyanate
• IUPAC Traditional name: N-(4-methylphenyl)-S'-phenylcarbamoyl isocyanate
• Synonyms: 4-methylphenyl(phenylsulfonyl)carbamic isocyanate

Database IDs

• MDL Number: MFCD06660583
• PubChem SID: 164284979
• PubChem CID: 4996789

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.929893
• LogD (pH = 7.4): 2.929893
• Log P: 2.929893
• Molar Refractivity: 79.5155 cm^3
• Polarizability: 31.23017 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%