(4-methanesulfonylphenyl)urea

• ChemBase ID: 256899
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N)cc1)C
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O3S/c1-14(12,13)7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: WNFYWMJTOUUIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)urea
• IUPAC Traditional name: 4-methanesulfonylphenylurea
• Synonyms: N-[4-(methylsulfonyl)phenyl]urea

Database IDs

• MDL Number: MFCD09932960
• PubChem SID: 164312809
• PubChem CID: 23273924

CALCULATED PROPERTIES

• Acid pKa: 12.871638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28228083
• LogD (pH = 7.4): -0.2822822
• Log P: -0.2822808
• Molar Refractivity: 53.6013 cm^3
• Polarizability: 20.551672 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.04

Product Information

• Purity: 95%