(4-cyanophenyl)methanesulfonohydrazide

• ChemBase ID: 264021
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: S(=O)(=O)(NN)Cc1ccc(C#N)cc1
• Canonical SMILES: NNS(=O)(=O)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C8H9N3O2S/c9-5-7-1-3-8(4-2-7)6-14(12,13)11-10/h1-4,11H,6,10H2
• InChIKey: YNWMEUKTIITAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanophenyl)methanesulfonohydrazide
• IUPAC Traditional name: (4-cyanophenyl)methanesulfonohydrazide
• Synonyms: (4-cyanophenyl)methanesulfonohydrazide

Database IDs

• MDL Number: MFCD11119785
• PubChem SID: 164319931
• PubChem CID: 43101578

CALCULATED PROPERTIES

• Acid pKa: 11.612014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09907477
• LogD (pH = 7.4): -0.09877912
• Log P: -0.09896669
• Molar Refractivity: 53.009 cm^3
• Polarizability: 20.772676 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%