4-(trifluoromethoxy)benzene-1-sulfonohydrazide

• ChemBase ID: 272900
• Molecular Formular: C7H7F3N2O3S
• Molecular Mass: 256.2022896
• Monoisotopic Mass: 256.01294775
• SMILES: S(=O)(=O)(NN)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O3S/c8-7(9,10)15-5-1-3-6(4-2-5)16(13,14)12-11/h1-4,12H,11H2
• InChIKey: GKYGHQWTQOLTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenesulfonohydrazide
• Synonyms: 4-(trifluoromethoxy)benzene-1-sulfonohydrazide

Database IDs

• MDL Number: MFCD04123712
• PubChem SID: 164328810
• PubChem CID: 2744727

CALCULATED PROPERTIES

• Acid pKa: 10.137268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7139301
• LogD (pH = 7.4): 1.7195054
• Log P: 1.7139125
• Molar Refractivity: 45.7703 cm^3
• Polarizability: 19.2347 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%