1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate

C13H21F3N2O4S2 — CID 88506615

IUPAC1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate
SMILESCC(=O)CSc1n(C(C)C)cc[n+]1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H21N2OS.CHF3O3S/c1-9(2)13-6-7-14(10(3)4)12(13)16-8-11(5)15;2-1(3,4)8(5,6)7/h6-7,9-10H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyCHCHMXJOINBJMP-UHFFFAOYSA-M
MW390.45 g/mol
LogP2.67
Rot. Bonds5

About 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate

1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate (PubChem CID 88506615) has the molecular formula C13H21F3N2O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate
PubChem CID88506615
Molecular FormulaC13H21F3N2O4S2
Molecular Weight390.45 g/mol
Exact Mass390.09
IUPAC Name1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate
SMILESCC(=O)CSc1n(C(C)C)cc[n+]1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H21N2OS.CHF3O3S/c1-9(2)13-6-7-14(10(3)4)12(13)16-8-11(5)15;2-1(3,4)8(5,6)7/h6-7,9-10H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyCHCHMXJOINBJMP-UHFFFAOYSA-M
XLogP2.67
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.67
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-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate?
The IUPAC name of 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate (CID 88506615) is 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate?
The canonical SMILES for 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate is CC(=O)CSc1n(C(C)C)cc[n+]1C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate?
The InChIKey is CHCHMXJOINBJMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2OS.CHF3O3S/c1-9(2)13-6-7-14(10(3)4)12(13)16-8-11(5)15;2-1(3,4)8(5,6)7/h6-7,9-10H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate?
1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate has a molecular weight of 390.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-di(propan-2-yl)imidazol-1-ium-2-yl]sulfanylpropan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 88506615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).