trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate

C10H19F3NO5S2+ — CID 87177979

IUPACtrifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate
SMILESC[N+]1(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO5S2/c1-14(6-2-3-7-14)8-4-5-9-20(15,16)19-21(17,18)10(11,12)13/h2-9H2,1H3/q+1
InChIKeyGTAGEDIULXNQID-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.20
Rot. Bonds7

About trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate

trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate (PubChem CID 87177979) has the molecular formula C10H19F3NO5S2+ and a molecular weight of 354.39 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate
PubChem CID87177979
Molecular FormulaC10H19F3NO5S2+
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Nametrifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate
SMILESC[N+]1(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO5S2/c1-14(6-2-3-7-14)8-4-5-9-20(15,16)19-21(17,18)10(11,12)13/h2-9H2,1H3/q+1
InChIKeyGTAGEDIULXNQID-UHFFFAOYSA-N
XLogP1.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
1-Butyl-1-methylpyrrolidinium bis(pentafluoroethylsulfonyl)amide
CID 141281435
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

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate (CID 87177979) is trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate is C[N+]1(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is GTAGEDIULXNQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3NO5S2/c1-14(6-2-3-7-14)8-4-5-9-20(15,16)19-21(17,18)10(11,12)13/h2-9H2,1H3/q+1.
What are the key properties of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate?
trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 354.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 87177979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).