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

C12H20F3NO3S — CID 171615945

IUPAC3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCC1=C[NH+](CCC)C=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H19N.CHF3O3S/c1-3-5-6-11-7-9-12(10-11)8-4-2;2-1(3,4)8(5,6)7/h7,9-10H,3-6,8H2,1-2H3;(H,5,6,7)
InChIKeyHOBFXWPDBLPLCI-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.93
Rot. Bonds5

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

3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171615945) has the molecular formula C12H20F3NO3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171615945
Molecular FormulaC12H20F3NO3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC Name3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCC1=C[NH+](CCC)C=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H19N.CHF3O3S/c1-3-5-6-11-7-9-12(10-11)8-4-2;2-1(3,4)8(5,6)7/h7,9-10H,3-6,8H2,1-2H3;(H,5,6,7)
InChIKeyHOBFXWPDBLPLCI-UHFFFAOYSA-N
XLogP1.93
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.93
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-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615973
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171615945) is 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CCCCC1=C[NH+](CCC)C=C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is HOBFXWPDBLPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N.CHF3O3S/c1-3-5-6-11-7-9-12(10-11)8-4-2;2-1(3,4)8(5,6)7/h7,9-10H,3-6,8H2,1-2H3;(H,5,6,7).
What are the key properties of 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 315.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).