4-(2,5-dichlorothiophene-3-sulfonamido)benzoic acid

• ChemBase ID: 228655
• Molecular Formular: C11H7Cl2NO4S2
• Molecular Mass: 352.21358
• Monoisotopic Mass: 350.91935507
• SMILES: S(=O)(=O)(c1c(sc(c1)Cl)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1sc(c(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C11H7Cl2NO4S2/c12-9-5-8(10(13)19-9)20(17,18)14-7-3-1-6(2-4-7)11(15)16/h1-5,14H,(H,15,16)
• InChIKey: AJVAVWGZGRCGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorothiophene-3-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(2,5-dichlorothiophene-3-sulfonamido)benzoic acid
• Synonyms: 4-(2,5-Dichloro-thiophene-3-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03152734
• PubChem SID: 164284565
• PubChem CID: 2345468

CALCULATED PROPERTIES

• Acid pKa: 4.484784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3687716
• LogD (pH = 7.4): 0.16024546
• Log P: 3.4390173
• Molar Refractivity: 75.1816 cm^3
• Polarizability: 30.365135 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.598

Product Information

• Purity: 95%