3-hydrazinylbenzene-1-sulfonic acid

• ChemBase ID: 796554
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: c1(cc(ccc1)NN)S(=O)(=O)O
• Canonical SMILES: NNc1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)
• InChIKey: ZDGHHRPKFCVOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3-hydrazinylbenzenesulfonic acid
• Synonyms: 3-Hydrazinylbenzenesulfonic acid

Database IDs

• CAS Number: 138-30-7

CALCULATED PROPERTIES

• Acid pKa: -2.3203723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0182004
• LogD (pH = 7.4): -1.7885953
• Log P: -0.5757738
• Molar Refractivity: 46.3872 cm^3
• Polarizability: 17.55181 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%