2-chloro-5-{[4-(thiophene-2-sulfonyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 234190
• Molecular Formular: C15H15ClN2O6S3
• Molecular Mass: 450.9374
• Monoisotopic Mass: 449.97807689
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2cc(C(=O)O)c(cc2)Cl)CC1)c1sccc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H15ClN2O6S3/c16-13-4-3-11(10-12(13)15(19)20)26(21,22)17-5-7-18(8-6-17)27(23,24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H,19,20)
• InChIKey: FULNNTZADQUDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[4-(thiophene-2-sulfonyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-[4-(thiophene-2-sulfonyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 2-chloro-5-{[4-(thien-2-ylsulfonyl)piperazin-1-yl]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05261915
• PubChem SID: 164290100
• PubChem CID: 2077660

CALCULATED PROPERTIES

• Acid pKa: 2.7408483
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77355945
• LogD (pH = 7.4): -1.580125
• Log P: 1.9182731
• Molar Refractivity: 100.4073 cm^3
• Polarizability: 40.32483 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%