2-amino-6-methanesulfonylbenzonitrile

• ChemBase ID: 240687
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1c(C#N)c(N)ccc1)C
• Canonical SMILES: N#Cc1c(N)cccc1S(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)8-4-2-3-7(10)6(8)5-9/h2-4H,10H2,1H3
• InChIKey: CGHHGGYHLKRULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methanesulfonylbenzonitrile
• IUPAC Traditional name: 2-amino-6-methanesulfonylbenzonitrile
• Synonyms: 2-amino-6-methanesulfonylbenzonitrile

Database IDs

• MDL Number: MFCD20715246
• PubChem SID: 164296597
• PubChem CID: 12715730

CALCULATED PROPERTIES

• Molar Refractivity: 50.4836 cm^3
• Polarizability: 19.316053 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.687147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1592852
• LogD (pH = 7.4): -0.15927553
• Log P: -0.15927541

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.278

Product Information

• Purity: 95%