3-amino-2-(benzenesulfonyl)prop-2-enenitrile

• ChemBase ID: 74619
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: S(=O)(=O)(c1ccccc1)/C(=C/N)/C#N
• Canonical SMILES: N/C=C(/S(=O)(=O)c1ccccc1)\C#N
• InChI: InChI=1S/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H,10H2
• InChIKey: KHHBTMWGMOVXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(benzenesulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-amino-2-(benzenesulfonyl)prop-2-enenitrile
• Synonyms: 2-(Aminomethylene)phenylsulphonyl acetonitrile

Database IDs

• MDL Number: MFCD00808597
• PubChem SID: 162039538
• PubChem CID: 6020223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26971152
• LogD (pH = 7.4): 0.26971173
• Log P: 0.26971173
• Molar Refractivity: 53.4246 cm^3
• Polarizability: 20.749905 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true