phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

C11H11F3N2O6S2 — CID 90409631

IUPACphenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H11N2O3S.CHF3O3S/c1-11-7-8-12(9-11)16(13,14)15-10-5-3-2-4-6-10;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIAVOZLBYGUEEIZ-UHFFFAOYSA-M
MW388.35 g/mol
LogP0.54
Rot. Bonds3

About phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (PubChem CID 90409631) has the molecular formula C11H11F3N2O6S2 and a molecular weight of 388.35 g/mol. Its IUPAC name is phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
PubChem CID90409631
Molecular FormulaC11H11F3N2O6S2
Molecular Weight388.35 g/mol
Exact Mass388.00
IUPAC Namephenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H11N2O3S.CHF3O3S/c1-11-7-8-12(9-11)16(13,14)15-10-5-3-2-4-6-10;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIAVOZLBYGUEEIZ-UHFFFAOYSA-M
XLogP0.54
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.54
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 phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (CID 90409631) is phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)Oc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is IAVOZLBYGUEEIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O3S.CHF3O3S/c1-11-7-8-12(9-11)16(13,14)15-10-5-3-2-4-6-10;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 388.35 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 90409631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).