5-(dimethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid

• ChemBase ID: 248224
• Molecular Formular: C11H16N2O5S
• Molecular Mass: 288.32014
• Monoisotopic Mass: 288.07799262
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)NCCO)N(C)C
• Canonical SMILES: OCCNc1ccc(cc1C(=O)O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H16N2O5S/c1-13(2)19(17,18)8-3-4-10(12-5-6-14)9(7-8)11(15)16/h3-4,7,12,14H,5-6H2,1-2H3,(H,15,16)
• InChIKey: RRUSSPCTEKRTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• Synonyms: 5-[(dimethylamino)sulfonyl]-2-[(2-hydroxyethyl)amino]benzoic acid

Database IDs

• CAS Number: 91431-32-2
• MDL Number: MFCD06655518
• PubChem SID: 164304134
• PubChem CID: 4962080

CALCULATED PROPERTIES

• Acid pKa: 4.240423
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1638025
• LogD (pH = 7.4): -2.8886635
• Log P: 0.11688774
• Molar Refractivity: 71.7516 cm^3
• Polarizability: 27.197071 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%