methyl 4-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)benzoate

• ChemBase ID: 41428
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
• InChIKey: IMLAPXMJROBNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzoate; methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzoate; methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate
• Synonyms: methyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzenecarboxylate; Methyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-benzenecarboxylate

Database IDs

• CAS Number: 45185-76-0
• MDL Number: MFCD02661674
• PubChem SID: 162046191
• PubChem CID: 2763956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74512225
• LogD (pH = 7.4): 0.74512345
• Log P: 0.74512345
• Molar Refractivity: 68.1137 cm^3
• Polarizability: 26.754005 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%