methyl 2-(morpholine-4-sulfonyl)benzoate

• ChemBase ID: 77771
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: O(C)C(=O)c1c(cccc1)S(=O)(=O)N1CCOCC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15NO5S/c1-17-12(14)10-4-2-3-5-11(10)19(15,16)13-6-8-18-9-7-13/h2-5H,6-9H2,1H3
• InChIKey: FJLVVZZMDOHEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(morpholine-4-sulfonyl)benzoate
• IUPAC Traditional name: methyl 2-(morpholine-4-sulfonyl)benzoate
• Synonyms: Methyl 2-[(morpholin-4-yl)sulphonyl]benzoate 95%; methyl 2-(morpholinosulfonyl)benzoate

Database IDs

• CAS Number: 502182-56-1
• MDL Number: MFCD09879985
• PubChem SID: 162042640
• PubChem CID: 341073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8116052
• LogD (pH = 7.4): 0.8116052
• Log P: 0.8116052
• Molar Refractivity: 69.1091 cm^3
• Polarizability: 27.45586 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102.5-105°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%