6-methanesulfonylpyridine-3-carbaldehyde

• ChemBase ID: 51367
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: S(=O)(=O)(c1ncc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7NO3S/c1-12(10,11)7-3-2-6(5-9)4-8-7/h2-5H,1H3
• InChIKey: CFNNBWFFIJXFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-methanesulfonylpyridine-3-carbaldehyde
• Synonyms: 6-(Methylsulfonyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD16140366
• PubChem SID: 162056130
• PubChem CID: 21698414

CALCULATED PROPERTIES

• Acid pKa: 19.381405
• 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: 17.391468 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%