3-[(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)methyl]benzoic acid

• ChemBase ID: 265591
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-18(16,17)7-5-13/h1-3,8H,4-7,9H2,(H,14,15)
• InChIKey: LOOKADNKGOCWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• Synonyms: 3-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD12078408
• PubChem SID: 164321501
• PubChem CID: 43581654

CALCULATED PROPERTIES

• Acid pKa: 4.0835137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2493047
• LogD (pH = 7.4): -2.9086368
• Log P: 0.0071941447
• Molar Refractivity: 67.4587 cm^3
• Polarizability: 26.877901 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -1.604

Product Information

• Purity: 95%