3-nitrobenzene-1-sulfonohydrazide hydrochloride

• ChemBase ID: 230444
• Molecular Formular: C6H8ClN3O4S
• Molecular Mass: 253.66342
• Monoisotopic Mass: 252.99240443
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)NN.Cl
• Canonical SMILES: NNS(=O)(=O)c1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C6H7N3O4S.ClH/c7-8-14(12,13)6-3-1-2-5(4-6)9(10)11;/h1-4,8H,7H2;1H
• InChIKey: DFLNYLXLMMGTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-sulfonohydrazide hydrochloride
• IUPAC Traditional name: 3-nitrobenzenesulfonohydrazide hydrochloride
• Synonyms: 3-nitrobenzenesulfonohydrazide hydrochloride

Database IDs

• CAS Number: 6655-77-2
• MDL Number: MFCD08447170
• PubChem SID: 164286354
• PubChem CID: 20847892

CALCULATED PROPERTIES

• Acid pKa: 9.484138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22305712
• LogD (pH = 7.4): 0.24725053
• Log P: 0.22278509
• Molar Refractivity: 50.0247 cm^3
• Polarizability: 19.073874 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%
• Salt Data: HCl