5-(dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid

• ChemBase ID: 239179
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N2O5S/c1-14(2)21(18,19)10-3-4-12(11(9-10)13(16)17)15-5-7-20-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
• InChIKey: LPWUQSGBMUBVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• Synonyms: 5-[(dimethylamino)sulfonyl]-2-morpholin-4-ylbenzoic acid

Database IDs

• MDL Number: MFCD06357878
• PubChem SID: 164295089
• PubChem CID: 2512653

CALCULATED PROPERTIES

• Acid pKa: 4.136657
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8050519
• LogD (pH = 7.4): -2.501784
• Log P: 0.573755
• Molar Refractivity: 78.7686 cm^3
• Polarizability: 30.202456 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%