methyl 3-[(phenylsulfanyl)methyl]benzoate

• ChemBase ID: 101624
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: C(=O)(c1cc(CSc2ccccc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CSc1ccccc1
• InChI: InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
• InChIKey: URECULOMFFFPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(phenylsulfanyl)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(phenylsulfanyl)methyl]benzoate
• Synonyms: methyl 3-[(phenylthio)methyl]benzoate

Database IDs

• CAS Number: 137571-38-1
• MDL Number: MFCD09966166
• PubChem SID: 162088230
• PubChem CID: 15664721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.225635
• LogD (pH = 7.4): 4.225635
• Log P: 4.225635
• Molar Refractivity: 75.504 cm^3
• Polarizability: 29.232937 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%