(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C28H25F2O7S2+ — CID 87123894

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H10F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12)20(15,16)19-10(14)18-6-3-1-4-5(2-3)8(13)17-7(4)6/h1-15H;3-7,9H,1-2H2/q+1;
InChIKeyOIWTWPQKTHOBAV-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.42
Rot. Bonds6

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 87123894) has the molecular formula C28H25F2O7S2+ and a molecular weight of 575.63 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID87123894
Molecular FormulaC28H25F2O7S2+
Molecular Weight575.63 g/mol
Exact Mass575.10
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H10F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12)20(15,16)19-10(14)18-6-3-1-4-5(2-3)8(13)17-7(4)6/h1-15H;3-7,9H,1-2H2/q+1;
InChIKeyOIWTWPQKTHOBAV-UHFFFAOYSA-N
XLogP5.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 87123894) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium is O=C(OC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is OIWTWPQKTHOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C10H10F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12)20(15,16)19-10(14)18-6-3-1-4-5(2-3)8(13)17-7(4)6/h1-15H;3-7,9H,1-2H2/q+1;.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 575.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87123894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).