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

• ChemBase ID: 11454
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15NO6S/c1-18-11-3-2-9(8-10(11)12(14)15)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: IJQQDWZRROHWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2-Methoxy-5-(morpholine-4-sulfonyl)-benzoic acid; 2-methoxy-5-(morpholin-4-ylsulfonyl)benzoic acid

Database IDs

• CAS Number: 168890-59-3
• MDL Number: MFCD02658256
• PubChem SID: 160974761
• PubChem CID: 737347

CALCULATED PROPERTIES

• Acid pKa: 3.3733366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8050089
• LogD (pH = 7.4): -3.1014621
• Log P: 0.3080399
• Molar Refractivity: 70.8032 cm^3
• Polarizability: 27.950989 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.894

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%