2-{[(5-acetyl-2-methoxyphenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 242131
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: c1(cc(C(=O)C)ccc1OC)CSCC(=O)O
• Canonical SMILES: COc1ccc(cc1CSCC(=O)O)C(=O)C
• InChI: InChI=1S/C12H14O4S/c1-8(13)9-3-4-11(16-2)10(5-9)6-17-7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
• InChIKey: VUNKZEGEXUAKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-acetyl-2-methoxyphenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(5-acetyl-2-methoxyphenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(5-acetyl-2-methoxybenzyl)thio]acetic acid

Database IDs

• MDL Number: MFCD00108110
• PubChem SID: 164298041
• PubChem CID: 2446594

CALCULATED PROPERTIES

• Acid pKa: 3.7472897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34221634
• LogD (pH = 7.4): -1.8748982
• Log P: 1.4109004
• Molar Refractivity: 66.6517 cm^3
• Polarizability: 25.711884 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%