(4-chlorobenzenesulfonyl)urea

• ChemBase ID: 76848
• Molecular Formular: C7H7ClN2O3S
• Molecular Mass: 234.66008
• Monoisotopic Mass: 233.98659077
• SMILES: O=C(N)NS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: AZEPYUPSYWCRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorobenzenesulfonyl)urea
• IUPAC Traditional name: 4-chlorobenzenesulfonylurea
• Synonyms: 4-Chlorobenzenesulphonyl urea 98%

Database IDs

• CAS Number: 22663-37-2
• MDL Number: MFCD00518656
• PubChem SID: 162041750
• PubChem CID: 89785

CALCULATED PROPERTIES

• Acid pKa: 4.383488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08629785
• LogD (pH = 7.4): -0.1013275
• Log P: 0.83838403
• Molar Refractivity: 51.2633 cm^3
• Polarizability: 20.70011 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant