bis(4-hydrazinylbenzene-1-sulfonic acid) hydrate

• ChemBase ID: 91344
• Molecular Formular: C12H18N4O7S2
• Molecular Mass: 394.42392
• Monoisotopic Mass: 394.06169094
• SMILES: N(c1ccc(cc1)S(=O)(=O)O)N.N(c1ccc(cc1)S(=O)(=O)O)N.O
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)O.NNc1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/2C6H8N2O3S.H2O/c2*7-8-5-1-3-6(4-2-5)12(9,10)11;/h2*1-4,8H,7H2,(H,9,10,11);1H2
• InChIKey: QDGWVKGXYCHAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-hydrazinylbenzene-1-sulfonic acid) hydrate
• IUPAC Traditional name: bis(4-hydrazinylbenzenesulfonic acid) hydrate
• Synonyms: 4-Sulphophenylhydrazine hemihydrate; 4-Hydrazinobenzenesulphonic acid hemihydrate

Database IDs

• CAS Number: 854689-07-9
• MDL Number: MFCD00480958
• PubChem SID: 162078048
• PubChem CID: 2735055

CALCULATED PROPERTIES

• Acid pKa: -2.297137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.98712367
• LogD (pH = 7.4): -1.7832525
• Log P: -0.57578176
• Molar Refractivity: 46.3872 cm^3
• Polarizability: 17.551153 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon