methyl 2-[(2-hydroxyphenyl)sulfanyl]acetate

• ChemBase ID: 236474
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S(c1c(O)cccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CSc1ccccc1O
• InChI: InChI=1S/C9H10O3S/c1-12-9(11)6-13-8-5-3-2-4-7(8)10/h2-5,10H,6H2,1H3
• InChIKey: JCNJIKJUZSGYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-hydroxyphenyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(2-hydroxyphenyl)sulfanyl]acetate
• Synonyms: methyl 2-[(2-hydroxyphenyl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD16159945
• PubChem SID: 164292384
• PubChem CID: 15304869

CALCULATED PROPERTIES

• Acid pKa: 9.155157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6103456
• LogD (pH = 7.4): 1.6029247
• Log P: 1.6104411
• Molar Refractivity: 51.7991 cm^3
• Polarizability: 20.287085 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%