2-(4-methanesulfonylphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 806205
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: O.O=CC(=O)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: O=CC(=O)c1ccc(cc1)S(=O)(=O)C.O
• InChI: InChI=1S/C9H8O4S.H2O/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;/h2-6H,1H3;1H2
• InChIKey: XCTVIFKEXWVJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 4-METHANESULFONYLPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 1190013-02-5

CALCULATED PROPERTIES

• Acid pKa: 13.858733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46087256
• LogD (pH = 7.4): 0.46087244
• Log P: 0.46087256
• Molar Refractivity: 51.3207 cm^3
• Polarizability: 20.181385 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%