3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 39681
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S1(=O)(=O)CCN(C(CC(=O)O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(N1CCS(=O)(=O)CC1)CC(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-20-12-4-2-11(3-5-12)13(10-14(16)17)15-6-8-21(18,19)9-7-15/h2-5,13H,6-10H2,1H3,(H,16,17)
• InChIKey: UIMZKCALBIDFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(4-methoxyphenyl)propanoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(4-methoxyphenyl)propanoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD03012783
• PubChem SID: 161002988
• PubChem CID: 2766026

CALCULATED PROPERTIES

• Acid pKa: 3.8666737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7087075
• LogD (pH = 7.4): -3.1513183
• Log P: -0.28068224
• Molar Refractivity: 77.1199 cm^3
• Polarizability: 31.282053 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%