1-(ethanesulfonyl)piperazine; trifluoroacetic acid

• ChemBase ID: 11456
• Molecular Formular: C8H15F3N2O4S
• Molecular Mass: 292.2759096
• Monoisotopic Mass: 292.07046263
• SMILES: S(=O)(=O)(N1CCNCC1)CC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C6H14N2O2S.C2HF3O2/c1-2-11(9,10)8-5-3-7-4-6-8;3-2(4,5)1(6)7/h7H,2-6H2,1H3;(H,6,7)
• InChIKey: JZGXAOHNTPVOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)piperazine; trifluoroacetic acid
• Synonyms: 1-Ethanesulfonyl-piperazine trifluoroacetate

Database IDs

• MDL Number: MFCD06800646
• PubChem SID: 160974763
• PubChem CID: 45074762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.777472
• LogD (pH = 7.4): -1.313804
• Log P: -1.1148286
• Molar Refractivity: 43.4881 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false