4-hydrazinylbenzene-1-sulfonic acid hydrate

• ChemBase ID: 121751
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: S(=O)(=O)(c1ccc(NN)cc1)O.O
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C6H8N2O3S.H2O/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4,8H,7H2,(H,9,10,11);1H2
• InChIKey: OSOMMFVBTYFMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 4-hydrazinylbenzenesulfonic acid hydrate
• Synonyms: 4-hydrazinylbenzenesulfonic acid hydrate

Database IDs

• PubChem SID: 162216104
• PubChem CID: 2849446

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O