3-amino-4-methanesulfonylbenzonitrile

• ChemBase ID: 271922
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1)N)C
• Canonical SMILES: N#Cc1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
• InChIKey: BXNFCNDOPWCHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methanesulfonylbenzonitrile
• IUPAC Traditional name: 3-amino-4-methanesulfonylbenzonitrile
• Synonyms: 3-amino-4-methanesulfonylbenzonitrile

Database IDs

• MDL Number: MFCD12189552
• PubChem SID: 164327832
• PubChem CID: 43517969

CALCULATED PROPERTIES

• Acid pKa: 16.183018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15927587
• LogD (pH = 7.4): -0.15927541
• Log P: -0.15927541
• Molar Refractivity: 50.4836 cm^3
• Polarizability: 19.313625 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%