2-[4-(benzenesulfonyl)piperazin-1-yl]acetic acid

• ChemBase ID: 281391
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCN(CC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H16N2O4S/c15-12(16)10-13-6-8-14(9-7-13)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
• InChIKey: CPMVTLXGTKVQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzenesulfonyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(benzenesulfonyl)piperazin-1-yl]acetic acid
• Synonyms: [4-(phenylsulfonyl)piperazin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06742385
• PubChem SID: 180666922
• PubChem CID: 4741942

CALCULATED PROPERTIES

• Acid pKa: 0.7254768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2982512
• LogD (pH = 7.4): -2.876773
• Log P: -2.2714167
• Molar Refractivity: 70.144 cm^3
• Polarizability: 28.029222 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.292

Product Information

• Purity: 95%