(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate

C11H11F3N2O5S — CID 10958741

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate
SMILESCn1cc[n+](C)c1C(=O)c1ccco1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H11N2O2.CHF3O3S/c1-11-5-6-12(2)10(11)9(13)8-4-3-7-14-8;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDPBYQQCRHGTZNJ-UHFFFAOYSA-M
MW340.28 g/mol
LogP0.73
Rot. Bonds2

About (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate

(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate (PubChem CID 10958741) has the molecular formula C11H11F3N2O5S and a molecular weight of 340.28 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate
PubChem CID10958741
Molecular FormulaC11H11F3N2O5S
Molecular Weight340.28 g/mol
Exact Mass340.03
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate
SMILESCn1cc[n+](C)c1C(=O)c1ccco1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H11N2O2.CHF3O3S/c1-11-5-6-12(2)10(11)9(13)8-4-3-7-14-8;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDPBYQQCRHGTZNJ-UHFFFAOYSA-M
XLogP0.73
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate (CID 10958741) is (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate is Cn1cc[n+](C)c1C(=O)c1ccco1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate?
The InChIKey is DPBYQQCRHGTZNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O2.CHF3O3S/c1-11-5-6-12(2)10(11)9(13)8-4-3-7-14-8;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate?
(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate has a molecular weight of 340.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate is sourced from PubChem (CID 10958741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).