5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 232885
• Molecular Formular: C15H15NO6S2
• Molecular Mass: 369.4127
• Monoisotopic Mass: 369.03407921
• SMILES: c1(c(c(c(s1)C(=O)O)C)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H15NO6S2/c1-9-11(14(19)22-2)15(23-12(9)13(17)18)24(20,21)16-8-10-6-4-3-5-7-10/h3-7,16H,8H2,1-2H3,(H,17,18)
• InChIKey: WTMXHYLCQYXPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-[(benzylamino)sulfonyl]-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD04632037
• PubChem SID: 164288795
• PubChem CID: 2412324

CALCULATED PROPERTIES

• Acid pKa: 3.0681958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38002658
• LogD (pH = 7.4): -0.76577973
• Log P: 2.7807844
• Molar Refractivity: 88.0977 cm^3
• Polarizability: 34.43973 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%