6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

• ChemBase ID: 253221
• Molecular Formular: C12H12FNO3S
• Molecular Mass: 269.2919832
• Monoisotopic Mass: 269.05219247
• SMILES: N1C(=O)C(SCC1C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CSC(C(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H12FNO3S/c13-8-3-1-7(2-4-8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
• InChIKey: SOHWICNUESEUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
• Synonyms: 6-(4-fluorobenzyl)-5-oxothiomorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08729265
• PubChem SID: 164309131
• PubChem CID: 16227702

CALCULATED PROPERTIES

• Acid pKa: 3.4847615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57283527
• LogD (pH = 7.4): -1.9464272
• Log P: 1.4334842
• Molar Refractivity: 65.2362 cm^3
• Polarizability: 25.208242 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%