3-hydrazinylbenzene-1-sulfonamide

• ChemBase ID: 287072
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: O=S(=O)(c1cccc(NN)c1)N
• Canonical SMILES: NNc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O2S/c7-9-5-2-1-3-6(4-5)12(8,10)11/h1-4,9H,7H2,(H2,8,10,11)
• InChIKey: QWQDXEPJHSJIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-hydrazinylbenzenesulfonamide
• Synonyms: 3-Hydrazinylbenzenesulfonamide

Database IDs

• CAS Number: 131774-72-6
• MDL Number: MFCD15474877
• PubChem SID: 180672603
• PubChem CID: 14837215

CALCULATED PROPERTIES

• Acid pKa: 10.257073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09623235
• LogD (pH = 7.4): -0.03052841
• Log P: -0.029080804
• Molar Refractivity: 47.9226 cm^3
• Polarizability: 18.21302 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%