2-(morpholin-4-yl)-5-sulfamoylbenzoic acid

• ChemBase ID: 248546
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N
• InChI: InChI=1S/C11H14N2O5S/c12-19(16,17)8-1-2-10(9(7-8)11(14)15)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)(H2,12,16,17)
• InChIKey: DMFZVEPUUJLDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-sulfamoylbenzoic acid
• Synonyms: 5-(aminosulfonyl)-2-morpholin-4-ylbenzoic acid

Database IDs

• CAS Number: 65194-68-5
• MDL Number: MFCD06655551
• PubChem SID: 164304456
• PubChem CID: 4962116

CALCULATED PROPERTIES

• Acid pKa: 4.1387043
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2504572
• LogD (pH = 7.4): -2.9479082
• Log P: 0.1264029
• Molar Refractivity: 68.9752 cm^3
• Polarizability: 26.560215 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%