4-ethylbenzene-1-sulfonohydrazide

• ChemBase ID: 27356
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)NN
• InChI: InChI=1S/C8H12N2O2S/c1-2-7-3-5-8(6-4-7)13(11,12)10-9/h3-6,10H,2,9H2,1H3
• InChIKey: HFFPBYCLXZTVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-ethylbenzenesulfonohydrazide
• Synonyms: 4-Ethylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD01231410
• PubChem SID: 160990663
• PubChem CID: 4996875

CALCULATED PROPERTIES

• Acid pKa: 10.227781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2407943
• LogD (pH = 7.4): 1.2453386
• Log P: 1.240791
• Molar Refractivity: 52.3422 cm^3
• Polarizability: 20.645645 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false