methyl 2-methanesulfonylbenzoate

• ChemBase ID: 41381
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-5-3-4-6-8(7)14(2,11)12/h3-6H,1-2H3
• InChIKey: XFZSGPKVIDVBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonylbenzoate
• IUPAC Traditional name: methyl 2-methanesulfonylbenzoate
• Synonyms: Methyl 2-(methylsulfonyl)benzenecarboxylate

Database IDs

• CAS Number: 199657-02-8
• MDL Number: MFCD03001211
• PubChem SID: 162046144
• PubChem CID: 2763931

CALCULATED PROPERTIES

• Acid pKa: 19.583448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8170313
• LogD (pH = 7.4): 0.8170313
• Log P: 0.8170313
• Molar Refractivity: 52.0869 cm^3
• Polarizability: 20.787605 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%