2-hydroxy-5-methanesulfonylbenzaldehyde

• ChemBase ID: 814414
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: c1(c(ccc(c1)S(=O)(=O)C)O)C=O
• Canonical SMILES: O=Cc1cc(ccc1O)S(=O)(=O)C
• InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
• InChIKey: ULGVXKLEKPONQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-methanesulfonylbenzaldehyde
• Synonyms: 2-hydroxy-5-(methylsulfonyl)benzaldehyde

Database IDs

• CAS Number: 632628-02-5

CALCULATED PROPERTIES

• Acid pKa: 6.5157905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83288497
• LogD (pH = 7.4): -0.036242034
• Log P: 0.87249136
• Molar Refractivity: 48.6265 cm^3
• Polarizability: 18.885445 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%