4-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 113889
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18N2O5S/c16-10-9-14-5-7-15(8-6-14)21(19,20)12-3-1-11(2-4-12)13(17)18/h1-4,16H,5-10H2,(H,17,18)
• InChIKey: MWIVTBBXKLCFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-{[4-(2-Hydroxyethyl)piperazin-1-yl]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03723347
• PubChem SID: 162100533
• PubChem CID: 891421

CALCULATED PROPERTIES

• Acid pKa: 3.4644504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5027351
• LogD (pH = 7.4): -3.4833975
• Log P: -2.4193413
• Molar Refractivity: 77.6079 cm^3
• Polarizability: 30.498734 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.84

Product Information

• Purity: 95+%