(4-methylbenzenesulfonyl)urea

• ChemBase ID: 293942
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: O=S(=O)(c1ccc(C)cc1)NC(=O)N
• Canonical SMILES: NC(=O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: RUTYWCZSEBLPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylbenzenesulfonyl)urea
• IUPAC Traditional name: 4-methylbenzenesulfonylurea
• Synonyms: N-Carbamoyl-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 1694-06-0
• PubChem SID: 180679473
• PubChem CID: 74327

CALCULATED PROPERTIES

• Acid pKa: 4.388288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0027351137
• LogD (pH = 7.4): -0.19191504
• Log P: 0.7477608
• Molar Refractivity: 51.4997 cm^3
• Polarizability: 20.490526 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%