methyl 2-methanesulfinylbenzoate

• ChemBase ID: 41380
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(c(S(=O)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1S(=O)C
• InChI: InChI=1S/C9H10O3S/c1-12-9(10)7-5-3-4-6-8(7)13(2)11/h3-6H,1-2H3
• InChIKey: OAPYIFWRUTZGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfinylbenzoate
• IUPAC Traditional name: methyl 2-methanesulfinylbenzoate
• Synonyms: Methyl 2-(methylsulfinyl)benzenecarboxylate

Database IDs

• CAS Number: 4850-73-1
• MDL Number: MFCD03844851
• PubChem SID: 162046143
• PubChem CID: 2763930

CALCULATED PROPERTIES

• Acid pKa: 19.243126
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7101374
• LogD (pH = 7.4): 0.7101374
• Log P: 0.7101374
• Molar Refractivity: 52.4449 cm^3
• Polarizability: 20.204268 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%