methyl 3-sulfanylbenzoate

• ChemBase ID: 173967
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1ccc(cc1S)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)S
• InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h2-5,11H,1H3
• InChIKey: SRGOMBXXNIVIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfanylbenzoate
• IUPAC Traditional name: methyl 3-sulfanylbenzoate
• Synonyms: 3-Mercapto-benzoic Acid Methyl Ester; Methyl 3-Mercaptobenzoate

Database IDs

• CAS Number: 72886-42-1
• PubChem SID: 164229877
• PubChem CID: 4362804

CALCULATED PROPERTIES

• Acid pKa: 5.7993197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9013621
• LogD (pH = 7.4): 0.8554422
• Log P: 2.06993
• Molar Refractivity: 46.0931 cm^3
• Polarizability: 17.787268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Clear Colourless Oil
• Boiling Point: 65-75°C/0.5 mm

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Sensitive to Oxidation