5-formyl-2-methanesulfonylbenzonitrile

• ChemBase ID: 61756
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: S(=O)(=O)(c1c(C#N)cc(C=O)cc1)C
• Canonical SMILES: N#Cc1cc(C=O)ccc1S(=O)(=O)C
• InChI: InChI=1S/C9H7NO3S/c1-14(12,13)9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,1H3
• InChIKey: UQKVJFMEGXYHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methanesulfonylbenzonitrile
• IUPAC Traditional name: 5-formyl-2-methanesulfonylbenzonitrile
• Synonyms: 5-Formyl-2-methanesulfonylbenzonitrile

Database IDs

• MDL Number: MFCD20444439
• PubChem SID: 162027497
• PubChem CID: 56773893

CALCULATED PROPERTIES

• Acid pKa: 19.574373
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3821529
• LogD (pH = 7.4): 0.3821529
• Log P: 0.3821529
• Molar Refractivity: 52.3672 cm^3
• Polarizability: 20.08862 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%