(2E)-2-methanesulfonyl-3-(5-methoxy-1H-indol-2-yl)prop-2-enenitrile

• ChemBase ID: 41260
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1c(ccc2c1cc([nH]2)/C=C(/S(=O)(=O)C)\C#N)OC
• Canonical SMILES: N#C/C(=C\c1cc2c([nH]1)ccc(c2)OC)/S(=O)(=O)C
• InChI: InChI=1S/C13H12N2O3S/c1-18-11-3-4-13-9(6-11)5-10(15-13)7-12(8-14)19(2,16)17/h3-7,15H,1-2H3/b12-7+
• InChIKey: HIJQBHFXHYJFFM-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methanesulfonyl-3-(5-methoxy-1H-indol-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-2-methanesulfonyl-3-(5-methoxy-1H-indol-2-yl)prop-2-enenitrile
• Synonyms: 3-(5-methoxy-1H-indol-2-yl)-2-(methylsulfonyl)acrylonitrile; 3-(5-Methoxy-1H-indol-2-yl)-2-(methylsulfonyl)-acrylonitrile

Database IDs

• CAS Number: 900014-99-5
• MDL Number: MFCD07021408
• PubChem SID: 162046023
• PubChem CID: 16413196

CALCULATED PROPERTIES

• Acid pKa: 15.106504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84700984
• LogD (pH = 7.4): 0.84700984
• Log P: 0.84700984
• Molar Refractivity: 73.4565 cm^3
• Polarizability: 29.256413 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%