2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzoic acid

• ChemBase ID: 39888
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: c1(C(=O)O)c(SCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C11H12O4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: PIYOYRCYHLJDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-Ethoxy-2-oxoethyl)thio]benzoic acid; 2-[(2-Ethoxy-2-oxoethyl)sulfanyl]-benzenecarboxylic acid; 2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzenecarboxylic acid

Database IDs

• CAS Number: 18926-41-5
• MDL Number: MFCD02364338
• PubChem SID: 161003195
• PubChem CID: 2763351

CALCULATED PROPERTIES

• Acid pKa: 3.3920836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16674483
• LogD (pH = 7.4): -1.4765058
• Log P: 1.9283973
• Molar Refractivity: 61.823 cm^3
• Polarizability: 23.877613 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114 °C; 113-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%