2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate

C10H21F3N2O3S+2 — CID 2335462

IUPAC2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate
SMILESCC[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O3S/c1-2-14-3-5-15(6-4-14)7-8-19(16,17)18-9-10(11,12)13/h2-9H2,1H3/p+2
InChIKeyUGRSISMRPVQHMJ-UHFFFAOYSA-P
MW306.35 g/mol
LogP-2.30
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate

2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate (PubChem CID 2335462) has the molecular formula C10H21F3N2O3S+2 and a molecular weight of 306.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate
PubChem CID2335462
Molecular FormulaC10H21F3N2O3S+2
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate
SMILESCC[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O3S/c1-2-14-3-5-15(6-4-14)7-8-19(16,17)18-9-10(11,12)13/h2-9H2,1H3/p+2
InChIKeyUGRSISMRPVQHMJ-UHFFFAOYSA-P
XLogP-2.30
TPSA52.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate
CID 2324161
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
CID 167044994
2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
CID 172503314
1-(2-ethylsulfonylethyl)piperidin-1-ium
CID 7200796
(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
CID 146733331
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
N-(2,2,2-trifluoroethoxy)propane-1-sulfonamide
CID 82715927
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
1-ethylpiperidin-1-ium;hydrogen sulfate
CID 139910002

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate (CID 2335462) is 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate is CC[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The InChIKey is UGRSISMRPVQHMJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H19F3N2O3S/c1-2-14-3-5-15(6-4-14)7-8-19(16,17)18-9-10(11,12)13/h2-9H2,1H3/p+2.
What are the key properties of 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate?
2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate has a molecular weight of 306.35 g/mol, XLogP of -2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate is sourced from PubChem (CID 2335462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).