2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 230767
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: c1(C(=O)O)c(SCC(=O)N2CCCC2)cccc1
• Canonical SMILES: O=C(N1CCCC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
• InChIKey: DTRQEZHZWYPZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-(2-Oxo-2-pyrrolidin-1-yl-ethylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD03949353
• PubChem SID: 164286677
• PubChem CID: 2341518

CALCULATED PROPERTIES

• Acid pKa: 3.3945374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6208945
• LogD (pH = 7.4): -1.9323877
• Log P: 1.4719023
• Molar Refractivity: 71.4619 cm^3
• Polarizability: 27.254099 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%