1,3-dicyano-1,3-bis(4-methylbenzenesulfonyl)prop-2-en-1-ide; triethylazanium

• ChemBase ID: 82730
• Molecular Formular: C25H31N3O4S2
• Molecular Mass: 501.66134
• Monoisotopic Mass: 501.17559849
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/C(=C/[C-](C#N)S(=O)(=O)c1ccc(cc1)C)/C#N.[NH+](CC)(CC)CC
• Canonical SMILES: N#C[C-](S(=O)(=O)c1ccc(cc1)C)/C=C(/S(=O)(=O)c1ccc(cc1)C)\C#N.CC[NH+](CC)CC
• InChI: InChI=1S/C19H15N2O4S2.C6H15N/c1-14-3-7-16(8-4-14)26(22,23)18(12-20)11-19(13-21)27(24,25)17-9-5-15(2)6-10-17;1-4-7(5-2)6-3/h3-11H,1-2H3;4-6H2,1-3H3/q-1;/p+1
• InChIKey: FYWHKMVJQPNQRG-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyano-1,3-bis(4-methylbenzenesulfonyl)prop-2-en-1-ide; triethylazanium
• IUPAC Traditional name: 1,3-dicyano-1,3-bis(4-methylbenzenesulfonyl)prop-2-en-1-ide; TEAH
• Synonyms: 4-Cyano-2,4-bis(tosyl)butyronitrile triethylamine salt

Database IDs

• MDL Number: MFCD08445517
• PubChem SID: 162069849
• PubChem CID: 5709015

CALCULATED PROPERTIES

• Acid pKa: 6.346971
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1089067
• LogD (pH = 7.4): 2.0819345
• Log P: 3.1665993
• Molar Refractivity: 104.2608 cm^3
• Polarizability: 40.335228 Å^3
• Polar Surface Area: 115.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false