4-chloro-2,5-dimethylbenzene-1-sulfonohydrazide

• ChemBase ID: 27417
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NN
• Canonical SMILES: NNS(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C8H11ClN2O2S/c1-5-4-8(14(12,13)11-10)6(2)3-7(5)9/h3-4,11H,10H2,1-2H3
• InChIKey: DQBLKJSFJAFTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-chloro-2,5-dimethylbenzenesulfonohydrazide
• Synonyms: 4-Chloro-2,5-dimethylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD00117330
• PubChem SID: 160990724
• PubChem CID: 2799465

CALCULATED PROPERTIES

• Acid pKa: 9.712678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9138229
• LogD (pH = 7.4): 1.9283571
• Log P: 1.9136883
• Molar Refractivity: 57.5872 cm^3
• Polarizability: 22.499172 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