2,4,5-trichlorobenzene-1-sulfonohydrazide

• ChemBase ID: 27416
• Molecular Formular: C6H5Cl3N2O2S
• Molecular Mass: 275.5401
• Monoisotopic Mass: 273.91373145
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)Cl)NN
• Canonical SMILES: NNS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C6H5Cl3N2O2S/c7-3-1-5(9)6(2-4(3)8)14(12,13)11-10/h1-2,11H,10H2
• InChIKey: PDXFRYXZDLBGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 2,4,5-trichlorobenzenesulfonohydrazide
• Synonyms: 2,4,5-Trichlorobenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD00007584
• PubChem SID: 160990723
• PubChem CID: 81167

CALCULATED PROPERTIES

• Acid pKa: 7.7447076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.111982
• LogD (pH = 7.4): 2.601203
• Log P: 2.094935
• Molar Refractivity: 57.1144 cm^3
• Polarizability: 22.98569 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false