3,5-bis(thiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 228554
• Molecular Formular: C15H12N2O6S4
• Molecular Mass: 444.52558
• Monoisotopic Mass: 443.95782011
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(NS(=O)(=O)c2sccc2)cc(C(=O)O)c1
• Canonical SMILES: OC(=O)c1cc(cc(c1)NS(=O)(=O)c1cccs1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H12N2O6S4/c18-15(19)10-7-11(16-26(20,21)13-3-1-5-24-13)9-12(8-10)17-27(22,23)14-4-2-6-25-14/h1-9,16-17H,(H,18,19)
• InChIKey: YMKWCYZZDNTRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708120
• PubChem SID: 164284464
• PubChem CID: 4684737

CALCULATED PROPERTIES

• Acid pKa: 3.8520875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7258031
• LogD (pH = 7.4): -2.2248
• Log P: 2.4990351
• Molar Refractivity: 99.51 cm^3
• Polarizability: 40.018085 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%