methyl 3,5-bis(thiophene-2-sulfonamido)benzoate

• ChemBase ID: 230642
• Molecular Formular: C16H14N2O6S4
• Molecular Mass: 458.55216
• Monoisotopic Mass: 457.97347018
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(NS(=O)(=O)c2sccc2)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)NS(=O)(=O)c1cccs1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H14N2O6S4/c1-24-16(19)11-8-12(17-27(20,21)14-4-2-6-25-14)10-13(9-11)18-28(22,23)15-5-3-7-26-15/h2-10,17-18H,1H3
• InChIKey: IZXQRYJPLSHAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-bis(thiophene-2-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3,5-bis(thiophene-2-sulfonamido)benzoate
• Synonyms: 3,5-Bis-(thiophene-2-sulfonylamino)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD02725267
• PubChem SID: 164286552
• PubChem CID: 2369016

CALCULATED PROPERTIES

• Acid pKa: 5.853118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.692081
• LogD (pH = 7.4): 1.2541634
• Log P: 2.8449292
• Molar Refractivity: 104.2791 cm^3
• Polarizability: 42.07176 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%