lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate

C10H19F3LiNO6S2 — CID 87763551

IUPAClithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate
SMILESC[N+]1(CCCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C9H19NO3S.CHF3O3S.Li/c1-10(6-2-3-7-10)8-4-5-9-14(11,12)13;2-1(3,4)8(5,6)7;/h2-9H2,1H3;(H,5,6,7);/q;;+1/p-1
InChIKeyBHWCFDIJLFXBMG-UHFFFAOYSA-M
MW377.33 g/mol
LogP-2.39
Rot. Bonds5

About lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate

lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate (PubChem CID 87763551) has the molecular formula C10H19F3LiNO6S2 and a molecular weight of 377.33 g/mol. Its IUPAC name is lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namelithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate
PubChem CID87763551
Molecular FormulaC10H19F3LiNO6S2
Molecular Weight377.33 g/mol
Exact Mass377.08
IUPAC Namelithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate
SMILESC[N+]1(CCCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C9H19NO3S.CHF3O3S.Li/c1-10(6-2-3-7-10)8-4-5-9-14(11,12)13;2-1(3,4)8(5,6)7;/h2-9H2,1H3;(H,5,6,7);/q;;+1/p-1
InChIKeyBHWCFDIJLFXBMG-UHFFFAOYSA-M
XLogP-2.39
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 5-2.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate (CID 87763551) is lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate is C[N+]1(CCCCS(=O)(=O)[O-])CCCC1.O=S(=O)([O-])C(F)(F)F.[Li+].
What is the InChIKey of lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is BHWCFDIJLFXBMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO3S.CHF3O3S.Li/c1-10(6-2-3-7-10)8-4-5-9-14(11,12)13;2-1(3,4)8(5,6)7;/h2-9H2,1H3;(H,5,6,7);/q;;+1/p-1.
What are the key properties of lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate?
lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 377.33 g/mol, XLogP of -2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 87763551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).