5-(diethylsulfamoyl)-2-methoxybenzoic acid

• ChemBase ID: 256738
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)OC)CC
• InChI: InChI=1S/C12H17NO5S/c1-4-13(5-2)19(16,17)9-6-7-11(18-3)10(8-9)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: DZNSPBSLLYUPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-methoxybenzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09694510
• PubChem SID: 164312648
• PubChem CID: 16463044

CALCULATED PROPERTIES

• Acid pKa: 3.3734245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87280846
• LogD (pH = 7.4): -2.1693246
• Log P: 1.2401563
• Molar Refractivity: 71.2259 cm^3
• Polarizability: 27.908169 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%