[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate

C18H20F6O4SSe — CID 139266201

IUPAC[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate
SMILESCC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccc(C(F)(F)F)cc1)OC3C2
InChIInChI=1S/C18H20F6O4SSe/c1-15(2)12-7-8-16(15)10-30(27-14(16)9-12,28-29(25,26)18(22,23)24)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3
InChIKeyQYSCWNQOUJOWNS-UHFFFAOYSA-N
MW525.37 g/mol
LogP4.45
Rot. Bonds3

About [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate

[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate (PubChem CID 139266201) has the molecular formula C18H20F6O4SSe and a molecular weight of 525.37 g/mol. Its IUPAC name is [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate
PubChem CID139266201
Molecular FormulaC18H20F6O4SSe
Molecular Weight525.37 g/mol
Exact Mass526.02
IUPAC Name[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate
SMILESCC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccc(C(F)(F)F)cc1)OC3C2
InChIInChI=1S/C18H20F6O4SSe/c1-15(2)12-7-8-16(15)10-30(27-14(16)9-12,28-29(25,26)18(22,23)24)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3
InChIKeyQYSCWNQOUJOWNS-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate (CID 139266201) is [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate is CC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccc(C(F)(F)F)cc1)OC3C2.
What is the InChIKey of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate?
The InChIKey is QYSCWNQOUJOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O4SSe/c1-15(2)12-7-8-16(15)10-30(27-14(16)9-12,28-29(25,26)18(22,23)24)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3.
What are the key properties of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate?
[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate has a molecular weight of 525.37 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139266201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).