4-hydrazinylbenzene-1-sulfonamide

• ChemBase ID: 34643
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: S(=O)(=O)(c1ccc(NN)cc1)N
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O2S/c7-9-5-1-3-6(4-2-5)12(8,10)11/h1-4,9H,7H2,(H2,8,10,11)
• InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-hydrazinylbenzenesulfonamide
• Synonyms: 4-Hydrazinobenzenesulfonamide; 4-Hydrazinylbenzenesulfonamide

Database IDs

• CAS Number: 4392-54-5
• MDL Number: MFCD00625132
• PubChem SID: 160997950
• PubChem CID: 78105

CALCULATED PROPERTIES

• Acid pKa: 10.883858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17860074
• LogD (pH = 7.4): -0.031448808
• Log P: -0.029080804
• Molar Refractivity: 47.9226 cm^3
• Polarizability: 18.21228 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%