2-methyl-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228537
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15NO5S/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: XKOLKXFUAFTEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-methyl-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2-Methyl-5-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD01469392
• PubChem SID: 164284447
• PubChem CID: 872135

CALCULATED PROPERTIES

• Acid pKa: 3.6255047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89161545
• LogD (pH = 7.4): -2.3548357
• Log P: 0.97913253
• Molar Refractivity: 69.3812 cm^3
• Polarizability: 27.142374 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%