4-hydrazinyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229058
• Molecular Formular: C6H8N4O4S
• Molecular Mass: 232.21712
• Monoisotopic Mass: 232.02662576
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)N
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C6H8N4O4S/c7-9-5-2-1-4(15(8,13)14)3-6(5)10(11)12/h1-3,9H,7H2,(H2,8,13,14)
• InChIKey: YXTIEPFZXOVXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-hydrazinyl-3-nitrobenzenesulfonamide
• Synonyms: 4-Hydrazino-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02696652
• PubChem SID: 164284968
• PubChem CID: 3251301

CALCULATED PROPERTIES

• Acid pKa: 10.3550625
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5049768
• LogD (pH = 7.4): 0.5499674
• Log P: 0.5609034
• Molar Refractivity: 55.2473 cm^3
• Polarizability: 20.247 Å^3
• Polar Surface Area: 144.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%