1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

C10H16F3NO3S — CID 171616159

IUPAC1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1C=CC(C)=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyZOADDBYFEKZZAY-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.15
Rot. Bonds3

About 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171616159) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171616159
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1C=CC(C)=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyZOADDBYFEKZZAY-UHFFFAOYSA-N
XLogP1.15
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615354
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615973
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171616159) is 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CCCC[NH+]1C=CC(C)=C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is ZOADDBYFEKZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7).
What are the key properties of 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 287.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171616159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).