2-hydroxy-5-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 268319
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: S(=O)(=O)(N1CCN(Cc2sccc2)CC1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H18N2O5S2/c19-15-4-3-13(10-14(15)16(20)21)25(22,23)18-7-5-17(6-8-18)11-12-2-1-9-24-12/h1-4,9-10,19H,5-8,11H2,(H,20,21)
• InChIKey: PIDXOXOLPLSZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[4-(thiophen-2-ylmethyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 2-hydroxy-5-[4-(thiophen-2-ylmethyl)piperazine-1-sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD16622082
• PubChem SID: 164324229
• PubChem CID: 45440421

CALCULATED PROPERTIES

• Acid pKa: 2.3484068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24951051
• LogD (pH = 7.4): -0.9027083
• Log P: -0.17999421
• Molar Refractivity: 94.799 cm^3
• Polarizability: 36.900417 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%