(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide

C8H15F3N2O2S — CID 167524964

IUPAC(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide
SMILESC[N+]1(CS(=O)(=O)[N-]CC(F)(F)F)CCCC1
InChIInChI=1S/C8H15F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h2-7H2,1H3
InChIKeyDMTLOHQCXXUJRT-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.45
Rot. Bonds4

About (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide

(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide (PubChem CID 167524964) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide.

Molecular Properties

Compound Name(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide
PubChem CID167524964
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide
SMILESC[N+]1(CS(=O)(=O)[N-]CC(F)(F)F)CCCC1
InChIInChI=1S/C8H15F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h2-7H2,1H3
InChIKeyDMTLOHQCXXUJRT-UHFFFAOYSA-N
XLogP1.45
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The IUPAC name of (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide (CID 167524964) is (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide.
What is the SMILES notation for (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The canonical SMILES for (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide is C[N+]1(CS(=O)(=O)[N-]CC(F)(F)F)CCCC1.
What is the InChIKey of (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The InChIKey is DMTLOHQCXXUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h2-7H2,1H3.
What are the key properties of (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide?
(1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide has a molecular weight of 260.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-1-ium-1-yl)methylsulfonyl-(2,2,2-trifluoroethyl)azanide is sourced from PubChem (CID 167524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).