1-(3-hydroxy-4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 281710
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1c(cc(C(=O)C)cc1)O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)O)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-6(10)7-3-4-9(8(11)5-7)14(2,12)13/h3-5,11H,1-2H3
• InChIKey: LTRQTGVLIJZYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-4-methanesulfonylphenyl)ethanone
• Synonyms: 1-(3-hydroxy-4-methanesulfonylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD14705922
• PubChem SID: 180667241
• PubChem CID: 47003472

CALCULATED PROPERTIES

• Acid pKa: 7.18674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70887744
• LogD (pH = 7.4): 0.30365497
• Log P: 0.7176365
• Molar Refractivity: 52.4453 cm^3
• Polarizability: 20.711374 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%