(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate

C10H7F3O4S — CID 11471497

IUPAC(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
SMILESO=C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C10H7F3O4S/c11-10(12,13)18(15,16)17-7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5H,1,4H2
InChIKeySHJBJQYGEUKMHO-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.04
Rot. Bonds2

About (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate

(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate (PubChem CID 11471497) has the molecular formula C10H7F3O4S and a molecular weight of 280.22 g/mol. Its IUPAC name is (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
PubChem CID11471497
Molecular FormulaC10H7F3O4S
Molecular Weight280.22 g/mol
Exact Mass280.00
IUPAC Name(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
SMILESO=C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C10H7F3O4S/c11-10(12,13)18(15,16)17-7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5H,1,4H2
InChIKeySHJBJQYGEUKMHO-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.04
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 (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate (CID 11471497) is (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate is O=C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The InChIKey is SHJBJQYGEUKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4S/c11-10(12,13)18(15,16)17-7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5H,1,4H2.
What are the key properties of (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
(1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate has a molecular weight of 280.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11471497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).