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

C10H6BrF3O4S — CID 86700769

IUPAC(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
SMILESO=C1CCc2c1ccc(OS(=O)(=O)C(F)(F)F)c2Br
InChIInChI=1S/C10H6BrF3O4S/c11-9-6-1-3-7(15)5(6)2-4-8(9)18-19(16,17)10(12,13)14/h2,4H,1,3H2
InChIKeyCPZDJYXAKHRXQU-UHFFFAOYSA-N
MW359.12 g/mol
LogP2.81
Rot. Bonds2

About (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate

(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate (PubChem CID 86700769) has the molecular formula C10H6BrF3O4S and a molecular weight of 359.12 g/mol. Its IUPAC name is (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
PubChem CID86700769
Molecular FormulaC10H6BrF3O4S
Molecular Weight359.12 g/mol
Exact Mass357.91
IUPAC Name(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
SMILESO=C1CCc2c1ccc(OS(=O)(=O)C(F)(F)F)c2Br
InChIInChI=1S/C10H6BrF3O4S/c11-9-6-1-3-7(15)5(6)2-4-8(9)18-19(16,17)10(12,13)14/h2,4H,1,3H2
InChIKeyCPZDJYXAKHRXQU-UHFFFAOYSA-N
XLogP2.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 52.81
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 (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate (CID 86700769) is (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate is O=C1CCc2c1ccc(OS(=O)(=O)C(F)(F)F)c2Br.
What is the InChIKey of (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
The InChIKey is CPZDJYXAKHRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O4S/c11-9-6-1-3-7(15)5(6)2-4-8(9)18-19(16,17)10(12,13)14/h2,4H,1,3H2.
What are the key properties of (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate?
(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate has a molecular weight of 359.12 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86700769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).