methyl 4-(piperazine-1-sulfonyl)benzoate

• ChemBase ID: 114628
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O4S/c1-18-12(15)10-2-4-11(5-3-10)19(16,17)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: FQJMCGFRMREGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperazine-1-sulfonyl)benzoate
• IUPAC Traditional name: methyl 4-(piperazine-1-sulfonyl)benzoate
• Synonyms: Methyl 4-(piperazin-1-ylsulfonyl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD09033845
• PubChem SID: 162099969
• PubChem CID: 16896506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1674674
• LogD (pH = 7.4): 0.29558656
• Log P: 0.4941773
• Molar Refractivity: 70.79 cm^3
• Polarizability: 28.2439 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.944

Product Information

• Purity: 95+%
• Salt Data: HCl