4-methyl-3-nitrobenzene-1-sulfonohydrazide

• ChemBase ID: 230447
• Molecular Formular: C7H9N3O4S
• Molecular Mass: 231.22906
• Monoisotopic Mass: 231.03137678
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)C)NN
• Canonical SMILES: NNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4S/c1-5-2-3-6(15(13,14)9-8)4-7(5)10(11)12/h2-4,9H,8H2,1H3
• InChIKey: GNPGZKATRFZRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-3-nitrobenzenesulfonohydrazide
• Synonyms: 4-methyl-3-nitrobenzenesulfonohydrazide

Database IDs

• CAS Number: 53516-94-2
• MDL Number: MFCD02704624
• PubChem SID: 164286357
• PubChem CID: 3875846

CALCULATED PROPERTIES

• Acid pKa: 9.768619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7363225
• LogD (pH = 7.4): 0.7491359
• Log P: 0.7362065
• Molar Refractivity: 55.0659 cm^3
• Polarizability: 20.817766 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%