2-[(4-ethoxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 244678
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: C(=O)(CSc1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)SCC(=O)O
• InChI: InChI=1S/C10H12O3S/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: UEWLGUBBIVUMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-ethoxyphenyl)sulfanyl]acetic acid
• Synonyms: [(4-ethoxyphenyl)thio]acetic acid

Database IDs

• CAS Number: 51094-45-2
• MDL Number: MFCD06382846
• PubChem SID: 164300588
• PubChem CID: 2474268

CALCULATED PROPERTIES

• Acid pKa: 3.6702132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13966872
• LogD (pH = 7.4): -1.3499804
• Log P: 1.967249
• Molar Refractivity: 56.2609 cm^3
• Polarizability: 21.937244 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%