4-butylbenzene-1-sulfonohydrazide

• ChemBase ID: 27359
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)NN
• InChI: InChI=1S/C10H16N2O2S/c1-2-3-4-9-5-7-10(8-6-9)15(13,14)12-11/h5-8,12H,2-4,11H2,1H3
• InChIKey: ZQWNHBPMUKEOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-butylbenzenesulfonohydrazide
• Synonyms: 4-Butylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD03423362
• PubChem SID: 160990666
• PubChem CID: 17255521

CALCULATED PROPERTIES

• Acid pKa: 10.22156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1299324
• LogD (pH = 7.4): 2.134541
• Log P: 2.1299284
• Molar Refractivity: 61.5442 cm^3
• Polarizability: 24.318226 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false