4-tert-butylbenzene-1-sulfonohydrazide

• ChemBase ID: 27360
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NN)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-10(2,3)8-4-6-9(7-5-8)15(13,14)12-11/h4-7,12H,11H2,1-3H3
• InChIKey: VFQNBUDJNQNYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00229050
• PubChem SID: 160990667
• PubChem CID: 4567613

CALCULATED PROPERTIES

• Acid pKa: 10.19136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8278658
• LogD (pH = 7.4): 1.8327998
• Log P: 1.8278571
• Molar Refractivity: 61.3659 cm^3
• Polarizability: 24.316805 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