(4-aminobenzenesulfonyl)urea

• ChemBase ID: 241614
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: S(=O)(=O)(NC(=O)N)c1ccc(N)cc1
• Canonical SMILES: NC(=O)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
• InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobenzenesulfonyl)urea
• IUPAC Traditional name: sulfanilylurea
• Synonyms: (4-aminobenzenesulfonyl)urea

Database IDs

• MDL Number: MFCD00025437
• PubChem SID: 164297524
• PubChem CID: 11033

CALCULATED PROPERTIES

• Acid pKa: 4.4037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3400972
• LogD (pH = 7.4): -1.5341486
• Log P: -0.5945866
• Molar Refractivity: 51.1589 cm^3
• Polarizability: 19.907192 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.722

Product Information

• Purity: 95%