4-methoxy-3-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228599
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C12H15NO6S/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: CIMGPVLMSMHBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4-Methoxy-3-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00760911
• PubChem SID: 164284509
• PubChem CID: 767913

CALCULATED PROPERTIES

• Acid pKa: 4.0567336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1470546
• LogD (pH = 7.4): -2.8175905
• Log P: 0.3080399
• Molar Refractivity: 70.8032 cm^3
• Polarizability: 27.95146 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%