[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate

C20H27F3O6SSi — CID 134853323

IUPAC[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](OCc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12)(C(C)C)C(C)C
InChIInChI=1S/C20H27F3O6SSi/c1-12(2)31(13(3)4,14(5)6)27-11-15-9-19(24)28-18-10-16(7-8-17(15)18)29-30(25,26)20(21,22)23/h7-10,12-14H,11H2,1-6H3
InChIKeyGVTGMQFWRXDWCW-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.71
Rot. Bonds8

About [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate

[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate (PubChem CID 134853323) has the molecular formula C20H27F3O6SSi and a molecular weight of 480.58 g/mol. Its IUPAC name is [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate
PubChem CID134853323
Molecular FormulaC20H27F3O6SSi
Molecular Weight480.58 g/mol
Exact Mass480.12
IUPAC Name[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](OCc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12)(C(C)C)C(C)C
InChIInChI=1S/C20H27F3O6SSi/c1-12(2)31(13(3)4,14(5)6)27-11-15-9-19(24)28-18-10-16(7-8-17(15)18)29-30(25,26)20(21,22)23/h7-10,12-14H,11H2,1-6H3
InChIKeyGVTGMQFWRXDWCW-UHFFFAOYSA-N
XLogP5.71
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Esuprone
CID 65827
7-Benzyloxy-4-trifluoromethylcoumarin
CID 848780
5-Geranyloxy-7-methoxycoumarin
CID 6441377
2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadien-1-yl)oxy]-4-methyl-
CID 1788982
7-Ethoxy-4-trifluoromethylcoumarin
CID 130779
7-Methoxy-4-trifluoromethylcoumarin
CID 688586
7-{[tert-Butyl(dimethyl)silyl]oxy}-2H-1-benzopyran-2-one
CID 57386884
7-(4-Methoxy-benzyloxy)-4-methyl-chromen-2-one
CID 804039
7-((3,7-Dimethylocta-2,6-dienyl)oxy)-4-methyl-2-benzopyrone
CID 162591
3,4-dimethyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2291896
7-Butoxy-4-methylchromen-2-one
CID 3111004
2-Oxo-2H-chromen-7-yl Trifluoromethanesulfonate
CID 13704479

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate (CID 134853323) is [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate is CC(C)[Si](OCc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12)(C(C)C)C(C)C.
What is the InChIKey of [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate?
The InChIKey is GVTGMQFWRXDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O6SSi/c1-12(2)31(13(3)4,14(5)6)27-11-15-9-19(24)28-18-10-16(7-8-17(15)18)29-30(25,26)20(21,22)23/h7-10,12-14H,11H2,1-6H3.
What are the key properties of [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate?
[2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate has a molecular weight of 480.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-[tri(propan-2-yl)silyloxymethyl]chromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134853323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).