3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid

• ChemBase ID: 22518
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CC(OC(C1)C)C)O
• Canonical SMILES: CC1OC(C)CN(C1)c1cc(ccc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)
• InChIKey: KUHMXFFFEAEMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid
• Synonyms: 3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid; 3-(2,6-Dimethylmorpholin-4-yl)-4-(methylsulphonyl)benzoic acid

Database IDs

• MDL Number: MFCD09743733
• PubChem SID: 160985825
• PubChem CID: 44118824

CALCULATED PROPERTIES

• Acid pKa: 4.2282104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.098193265
• LogD (pH = 7.4): -1.8202338
• Log P: 1.1938307
• Molar Refractivity: 79.6585 cm^3
• Polarizability: 30.870611 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false