(3-cyanophenyl)methanesulfonohydrazide

• ChemBase ID: 264022
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: S(=O)(=O)(NN)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CS(=O)(=O)NN
• InChI: InChI=1S/C8H9N3O2S/c9-5-7-2-1-3-8(4-7)6-14(12,13)11-10/h1-4,11H,6,10H2
• InChIKey: BVXSQIGYPCDPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyanophenyl)methanesulfonohydrazide
• IUPAC Traditional name: (3-cyanophenyl)methanesulfonohydrazide
• Synonyms: (3-cyanophenyl)methanesulfonohydrazide

Database IDs

• MDL Number: MFCD12181286
• PubChem SID: 164319932
• PubChem CID: 43476897

CALCULATED PROPERTIES

• Acid pKa: 11.560208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.099074475
• LogD (pH = 7.4): -0.09875519
• Log P: -0.09896669
• Molar Refractivity: 53.009 cm^3
• Polarizability: 20.772728 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%