(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate

C11H9F3O4S — CID 54006834

IUPAC(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C11H9F3O4S/c1-6-5-7-3-2-4-8(9(7)10(6)15)18-19(16,17)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyKPMGADOFZMRGSF-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.29
Rot. Bonds2

About (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate

(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate (PubChem CID 54006834) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
PubChem CID54006834
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C11H9F3O4S/c1-6-5-7-3-2-4-8(9(7)10(6)15)18-19(16,17)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyKPMGADOFZMRGSF-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate (CID 54006834) is (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate is CC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O.
What is the InChIKey of (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The InChIKey is KPMGADOFZMRGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S/c1-6-5-7-3-2-4-8(9(7)10(6)15)18-19(16,17)11(12,13)14/h2-4,6H,5H2,1H3.
What are the key properties of (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
(2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate has a molecular weight of 294.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-1,2-dihydroinden-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54006834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).