4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

C10H20F3NO6S2 — CID 161464202

IUPAC4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[N+]1(CCCCS(=O)(=O)O)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/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)
InChIKeyWCFBYYLLXYMQFN-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.95
Rot. Bonds5

About 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 161464202) has the molecular formula C10H20F3NO6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID161464202
Molecular FormulaC10H20F3NO6S2
Molecular Weight371.40 g/mol
Exact Mass371.07
IUPAC Name4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[N+]1(CCCCS(=O)(=O)O)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/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)
InChIKeyWCFBYYLLXYMQFN-UHFFFAOYSA-N
XLogP0.95
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-Butyl-1-methylpyrrolidinium bis(pentafluoroethylsulfonyl)amide
CID 141281435
3-(1-Methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid
CID 87763374
Triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
CID 87059937
Triethyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
CID 87059938
Trifluoromethanesulfonate;trimethyl(4-sulfobutyl)azanium
CID 87059939
Trifluoromethanesulfonic acid;trimethyl(4-sulfobutyl)azanium
CID 87059940
Tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
CID 87059949
Tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
CID 87059950
Tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
CID 87059959
Tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid
CID 87059960
Triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
CID 87059977
Triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid
CID 87059978

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (CID 161464202) is 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is C[N+]1(CCCCS(=O)(=O)O)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is WCFBYYLLXYMQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.CHF3O3S/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).
What are the key properties of 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 371.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 161464202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).