ethyl 2-[(4-hydroxyphenyl)sulfanyl]propanoate

• ChemBase ID: 811843
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: C(=O)(C(C)Sc1ccc(cc1)O)OCC
• Canonical SMILES: CCOC(=O)C(Sc1ccc(cc1)O)C
• InChI: InChI=1S/C11H14O3S/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10/h4-8,12H,3H2,1-2H3
• InChIKey: MBJJVXODYFHLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-hydroxyphenyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 2-[(4-hydroxyphenyl)sulfanyl]propanoate
• Synonyms: 2-[(4-HYDROXYPHENYL)THIO]PROPANOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 30512-68-6

CALCULATED PROPERTIES

• Acid pKa: 9.3453665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5359516
• LogD (pH = 7.4): 2.531145
• Log P: 2.5360134
• Molar Refractivity: 61.0416 cm^3
• Polarizability: 23.953262 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%