2-[(1-methoxy-1-oxopropan-2-yl)sulfanyl]benzoic acid

• ChemBase ID: 260975
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: c1(c(SC(C(=O)OC)C)cccc1)C(=O)O
• Canonical SMILES: COC(=O)C(Sc1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H12O4S/c1-7(11(14)15-2)16-9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: NSQPVTWCPSPXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methoxy-1-oxopropan-2-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(1-methoxy-1-oxopropan-2-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(1-methoxy-1-oxopropan-2-yl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD09410366
• PubChem SID: 164316885
• PubChem CID: 17490364

CALCULATED PROPERTIES

• Acid pKa: 3.3846157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.038075786
• LogD (pH = 7.4): -1.2663994
• Log P: 2.1403537
• Molar Refractivity: 61.5683 cm^3
• Polarizability: 23.878048 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%