2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate

C10H19F3NO3S+ — CID 89420055

IUPAC2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate
SMILESC[N+]1(CCCS(=O)(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO3S/c1-14(5-2-3-6-14)7-4-8-18(15,16)17-9-10(11,12)13/h2-9H2,1H3/q+1
InChIKeyFLERXGVGCIVOPA-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.53
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate

2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 89420055) has the molecular formula C10H19F3NO3S+ and a molecular weight of 290.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate
PubChem CID89420055
Molecular FormulaC10H19F3NO3S+
Molecular Weight290.33 g/mol
Exact Mass290.10
IUPAC Name2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate
SMILESC[N+]1(CCCS(=O)(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO3S/c1-14(5-2-3-6-14)7-4-8-18(15,16)17-9-10(11,12)13/h2-9H2,1H3/q+1
InChIKeyFLERXGVGCIVOPA-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate (CID 89420055) is 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate is C[N+]1(CCCS(=O)(=O)OCC(F)(F)F)CCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is FLERXGVGCIVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3NO3S/c1-14(5-2-3-6-14)7-4-8-18(15,16)17-9-10(11,12)13/h2-9H2,1H3/q+1.
What are the key properties of 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate?
2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 290.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 89420055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).