4-propylbenzene-1-sulfonohydrazide

• ChemBase ID: 27357
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NN
• InChI: InChI=1S/C9H14N2O2S/c1-2-3-8-4-6-9(7-5-8)14(12,13)11-10/h4-7,11H,2-3,10H2,1H3
• InChIKey: CFZXCIBTMJYOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-propylbenzenesulfonohydrazide
• Synonyms: 4-Propylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD03423361
• PubChem SID: 160990664
• PubChem CID: 3312696

CALCULATED PROPERTIES

• Acid pKa: 10.222119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6853638
• LogD (pH = 7.4): 1.6899666
• Log P: 1.6853596
• Molar Refractivity: 56.9432 cm^3
• Polarizability: 22.481115 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