3-hydrazinylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 61587
• Molecular Formular: C6H10ClN3O2S
• Molecular Mass: 223.6805
• Monoisotopic Mass: 223.01822526
• SMILES: S(=O)(=O)(c1cc(NN)ccc1)N.Cl
• Canonical SMILES: NNc1cccc(c1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C6H9N3O2S.ClH/c7-9-5-2-1-3-6(4-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H
• InChIKey: LMBJEXGDBXGUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131774-72-6
• MDL Number: MFCD15474877
• PubChem SID: 162027328
• PubChem CID: 53407780

CALCULATED PROPERTIES

• Acid pKa: 10.257075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09623364
• LogD (pH = 7.4): -0.030529948
• 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

Physical Property

• Melting Point: 196 - 200 dec °C; 196-200°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%