5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

• ChemBase ID: 237117
• Molecular Formular: C10H15NO5S2
• Molecular Mass: 293.3598
• Monoisotopic Mass: 293.03916459
• SMILES: c1(S(=O)(=O)N(CC)CC)sc(cc1OC)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc(cc1OC)C(=O)O)CC
• InChI: InChI=1S/C10H15NO5S2/c1-4-11(5-2)18(14,15)10-7(16-3)6-8(17-10)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: FSEWOICWTHLNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• Synonyms: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391927
• PubChem SID: 164293027
• PubChem CID: 71755868

CALCULATED PROPERTIES

• Acid pKa: 3.2214391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.938096
• LogD (pH = 7.4): -2.1225607
• Log P: 1.3190336
• Molar Refractivity: 67.2757 cm^3
• Polarizability: 26.726324 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%