(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate

C11H11F3O3S — CID 88936828

IUPAC(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2
InChIInChI=1S/C11H11F3O3S/c1-7-5-6-10(9-4-2-3-8(7)9)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeyUJTJCDWTOYPJSN-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.71
Rot. Bonds2

About (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate

(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate (PubChem CID 88936828) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
PubChem CID88936828
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2
InChIInChI=1S/C11H11F3O3S/c1-7-5-6-10(9-4-2-3-8(7)9)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeyUJTJCDWTOYPJSN-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate (CID 88936828) is (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2.
What is the InChIKey of (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate?
The InChIKey is UJTJCDWTOYPJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7-5-6-10(9-4-2-3-8(7)9)17-18(15,16)11(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate?
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88936828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).