(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

C11H10F4N2O6S2 — CID 142424321

IUPAC(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10FN2O3S.CHF3O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJBEUBQQBUHYLCF-UHFFFAOYSA-M
MW406.34 g/mol
LogP0.68
Rot. Bonds3

About (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (PubChem CID 142424321) has the molecular formula C11H10F4N2O6S2 and a molecular weight of 406.34 g/mol. Its IUPAC name is (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
PubChem CID142424321
Molecular FormulaC11H10F4N2O6S2
Molecular Weight406.34 g/mol
Exact Mass405.99
IUPAC Name(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10FN2O3S.CHF3O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJBEUBQQBUHYLCF-UHFFFAOYSA-M
XLogP0.68
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (CID 142424321) is (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is JBEUBQQBUHYLCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10FN2O3S.CHF3O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 406.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 142424321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).