2-({[(2-methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251035
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1(C(=O)O)c(SCC(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GAOPNWVXKCJECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(2-methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(2-methoxyethyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD06368764
• PubChem SID: 164306945
• PubChem CID: 2446596

CALCULATED PROPERTIES

• Acid pKa: 3.394555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2973264
• LogD (pH = 7.4): -2.6088324
• Log P: 0.79545325
• Molar Refractivity: 70.0677 cm^3
• Polarizability: 26.863277 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%