3,5-dimethanesulfonylbenzonitrile

• ChemBase ID: 12315
• Molecular Formular: C9H9NO4S2
• Molecular Mass: 259.30206
• Monoisotopic Mass: 258.99729977
• SMILES: c1(cc(cc(c1)C#N)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: N#Cc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H9NO4S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5H,1-2H3
• InChIKey: RZFPKGRAQZGUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethanesulfonylbenzonitrile
• IUPAC Traditional name: 3,5-dimethanesulfonylbenzonitrile
• Synonyms: 3,5-Bis(methylsulphonyl)benzonitrile; 3,5-Bis(methylsulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD04037977
• PubChem SID: 160975622
• PubChem CID: 2761101

CALCULATED PROPERTIES

• Acid pKa: 19.352287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4900409
• LogD (pH = 7.4): -0.4900409
• Log P: -0.4900409
• Molar Refractivity: 59.7868 cm^3
• Polarizability: 24.22507 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false