4-(2-methylpropyl)benzene-1-sulfonohydrazide

• ChemBase ID: 27361
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)CC(C)C
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-8(2)7-9-3-5-10(6-4-9)15(13,14)12-11/h3-6,8,12H,7,11H2,1-2H3
• InChIKey: JFRFKKYXODPXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-(2-methylpropyl)benzenesulfonohydrazide
• Synonyms: 4-Isobutylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD03423363
• PubChem SID: 160990668
• PubChem CID: 4505859

CALCULATED PROPERTIES

• Acid pKa: 10.216468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9723836
• LogD (pH = 7.4): 1.9770455
• Log P: 1.9723787
• Molar Refractivity: 61.4918 cm^3
• Polarizability: 24.31808 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false