(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate

C24H17F3O5S — CID 130290529

IUPAC(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H17F3O5S/c1-14-7-9-17-19-13-30-20-12-16(32-33(28,29)24(25,26)27)8-10-18(20)22(19)23(31-21(17)11-14)15-5-3-2-4-6-15/h2-12,23H,13H2,1H3
InChIKeyRUFFWNWEZUESGF-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.66
Rot. Bonds3

About (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate

(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate (PubChem CID 130290529) has the molecular formula C24H17F3O5S and a molecular weight of 474.46 g/mol. Its IUPAC name is (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
PubChem CID130290529
Molecular FormulaC24H17F3O5S
Molecular Weight474.46 g/mol
Exact Mass474.07
IUPAC Name(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H17F3O5S/c1-14-7-9-17-19-13-30-20-12-16(32-33(28,29)24(25,26)27)8-10-18(20)22(19)23(31-21(17)11-14)15-5-3-2-4-6-15/h2-12,23H,13H2,1H3
InChIKeyRUFFWNWEZUESGF-UHFFFAOYSA-N
XLogP5.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'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 (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate (CID 130290529) is (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate is Cc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The InChIKey is RUFFWNWEZUESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O5S/c1-14-7-9-17-19-13-30-20-12-16(32-33(28,29)24(25,26)27)8-10-18(20)22(19)23(31-21(17)11-14)15-5-3-2-4-6-15/h2-12,23H,13H2,1H3.
What are the key properties of (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
(8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate has a molecular weight of 474.46 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130290529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).