4-fluorobenzene-1-sulfonohydrazide

• ChemBase ID: 27350
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)F
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C6H7FN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4,9H,8H2
• InChIKey: UZSHFUWBHXJQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-fluorobenzenesulfonohydrazide
• Synonyms: 4-Fluorobenzenesulfonohydrazide; 4-fluorobenzene-1-sulfonohydrazide

Database IDs

• MDL Number: MFCD00051748
• PubChem SID: 160990657
• PubChem CID: 694287

CALCULATED PROPERTIES

• Acid pKa: 9.6012945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42569366
• LogD (pH = 7.4): 0.44434226
• Log P: 0.42550284
• Molar Refractivity: 42.9164 cm^3
• Polarizability: 16.828548 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%