2-methanesulfonylpyridine-3-carbaldehyde

• ChemBase ID: 61761
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: S(=O)(=O)(c1c(C=O)cccn1)C
• Canonical SMILES: O=Cc1cccnc1S(=O)(=O)C
• InChI: InChI=1S/C7H7NO3S/c1-12(10,11)7-6(5-9)3-2-4-8-7/h2-5H,1H3
• InChIKey: KVLNNEJGGWIDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methanesulfonylpyridine-3-carbaldehyde
• Synonyms: 2-Methanesulfonylpyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD20444442
• PubChem SID: 162027502
• PubChem CID: 56773894

CALCULATED PROPERTIES

• Acid pKa: 19.323486
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09715819
• LogD (pH = 7.4): -0.09715819
• Log P: -0.09715819
• Molar Refractivity: 44.8022 cm^3
• Polarizability: 17.393673 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C; 76-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%