lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate

C9H17F3LiNO6S2 — CID 87764040

IUPAClithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
SMILESC[N+]1(CCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C8H17NO3S.CHF3O3S.Li/c1-9(5-2-3-6-9)7-4-8-13(10,11)12;2-1(3,4)8(5,6)7;/h2-8H2,1H3;(H,5,6,7);/q;;+1/p-1
InChIKeyDTLPZLWDVLZEEG-UHFFFAOYSA-M
MW363.31 g/mol
LogP-2.78
Rot. Bonds4

About lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate

lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate (PubChem CID 87764040) has the molecular formula C9H17F3LiNO6S2 and a molecular weight of 363.31 g/mol. Its IUPAC name is lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namelithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
PubChem CID87764040
Molecular FormulaC9H17F3LiNO6S2
Molecular Weight363.31 g/mol
Exact Mass363.06
IUPAC Namelithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
SMILESC[N+]1(CCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C8H17NO3S.CHF3O3S.Li/c1-9(5-2-3-6-9)7-4-8-13(10,11)12;2-1(3,4)8(5,6)7;/h2-8H2,1H3;(H,5,6,7);/q;;+1/p-1
InChIKeyDTLPZLWDVLZEEG-UHFFFAOYSA-M
XLogP-2.78
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate (CID 87764040) is lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate is C[N+]1(CCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+].
What is the InChIKey of lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is DTLPZLWDVLZEEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S.CHF3O3S.Li/c1-9(5-2-3-6-9)7-4-8-13(10,11)12;2-1(3,4)8(5,6)7;/h2-8H2,1H3;(H,5,6,7);/q;;+1/p-1.
What are the key properties of lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate?
lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 363.31 g/mol, XLogP of -2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 87764040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).