(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate

C25H19F3O5S — CID 134235510

IUPAC(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)C(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H19F3O5S/c1-14-8-10-18-20(12-14)23(2,3)21-13-15(33-34(30,31)25(26,27)28)9-11-19(21)24(18)17-7-5-4-6-16(17)22(29)32-24/h4-13H,1-3H3
InChIKeyORRGBOPHYVDXIN-UHFFFAOYSA-N
MW488.48 g/mol
LogP5.33
Rot. Bonds2

About (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate

(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate (PubChem CID 134235510) has the molecular formula C25H19F3O5S and a molecular weight of 488.48 g/mol. Its IUPAC name is (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate
PubChem CID134235510
Molecular FormulaC25H19F3O5S
Molecular Weight488.48 g/mol
Exact Mass488.09
IUPAC Name(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)C(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H19F3O5S/c1-14-8-10-18-20(12-14)23(2,3)21-13-15(33-34(30,31)25(26,27)28)9-11-19(21)24(18)17-7-5-4-6-16(17)22(29)32-24/h4-13H,1-3H3
InChIKeyORRGBOPHYVDXIN-UHFFFAOYSA-N
XLogP5.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate?
The IUPAC name of (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate (CID 134235510) is (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate?
The canonical SMILES for (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate is Cc1ccc2c(c1)C(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate?
The InChIKey is ORRGBOPHYVDXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O5S/c1-14-8-10-18-20(12-14)23(2,3)21-13-15(33-34(30,31)25(26,27)28)9-11-19(21)24(18)17-7-5-4-6-16(17)22(29)32-24/h4-13H,1-3H3.
What are the key properties of (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate?
(7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate has a molecular weight of 488.48 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7',9',9'-trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134235510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).