1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

C7H10F3NO3S — CID 171615354

IUPAC1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCC1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H9N.CHF3O3S/c1-6-3-4-7(2)5-6;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7)
InChIKeyDOZSCWUCTFGWGX-UHFFFAOYSA-N
MW245.22 g/mol
LogP-0.02
Rot. Bonds

About 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171615354) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171615354
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCC1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H9N.CHF3O3S/c1-6-3-4-7(2)5-6;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7)
InChIKeyDOZSCWUCTFGWGX-UHFFFAOYSA-N
XLogP-0.02
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 5-0.02
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171615354) is 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CC1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is DOZSCWUCTFGWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.CHF3O3S/c1-6-3-4-7(2)5-6;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7).
What are the key properties of 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 245.22 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).