2-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)-2-phenylacetic acid

• ChemBase ID: 269606
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)CCN(C(C(=O)O)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-18(16,17)9-7-13/h1-5,11H,6-9H2,(H,14,15)
• InChIKey: PTCRANCXVJYTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-2-phenylacetic acid
• IUPAC Traditional name: (1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)(phenyl)acetic acid
• Synonyms: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD02081980
• PubChem SID: 164325516
• PubChem CID: 2767994

CALCULATED PROPERTIES

• Acid pKa: 3.6779058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5780387
• LogD (pH = 7.4): -3.058256
• Log P: 0.26493898
• Molar Refractivity: 66.0324 cm^3
• Polarizability: 26.905167 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -1.02

Product Information

• Purity: 95%