(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate

C11H8F3NO4S — CID 90385679

IUPAC(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate
SMILESO=C1NC2(CC2)c2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)20(17,18)19-6-1-2-8-7(5-6)9(16)15-10(8)3-4-10/h1-2,5H,3-4H2,(H,15,16)
InChIKeyROSIBXFWDNARHY-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.65
Rot. Bonds2

About (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate

(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate (PubChem CID 90385679) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate
PubChem CID90385679
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Name(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate
SMILESO=C1NC2(CC2)c2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)20(17,18)19-6-1-2-8-7(5-6)9(16)15-10(8)3-4-10/h1-2,5H,3-4H2,(H,15,16)
InChIKeyROSIBXFWDNARHY-UHFFFAOYSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate (CID 90385679) is (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate is O=C1NC2(CC2)c2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate?
The InChIKey is ROSIBXFWDNARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c12-11(13,14)20(17,18)19-6-1-2-8-7(5-6)9(16)15-10(8)3-4-10/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate?
(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90385679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).