2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

C28H22F2O8S2 — CID 87679555

IUPAC2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2C3=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H8F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,21(16,17)18)9(15)20-6-3-1-2-4(5(3)13)7(6)19-8(2)14/h1-15H;2-4,6-7H,1H2,(H,16,17,18)/q+1;/p-1
InChIKeyHYLHUUAWFUFYOF-UHFFFAOYSA-M
MW588.61 g/mol
LogP3.58
Rot. Bonds6

About 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87679555) has the molecular formula C28H22F2O8S2 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87679555
Molecular FormulaC28H22F2O8S2
Molecular Weight588.61 g/mol
Exact Mass588.07
IUPAC Name2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2C3=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H8F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,21(16,17)18)9(15)20-6-3-1-2-4(5(3)13)7(6)19-8(2)14/h1-15H;2-4,6-7H,1H2,(H,16,17,18)/q+1;/p-1
InChIKeyHYLHUUAWFUFYOF-UHFFFAOYSA-M
XLogP3.58
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (CID 87679555) is 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2C3=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is HYLHUUAWFUFYOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H8F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,21(16,17)18)9(15)20-6-3-1-2-4(5(3)13)7(6)19-8(2)14/h1-15H;2-4,6-7H,1H2,(H,16,17,18)/q+1;/p-1.
What are the key properties of 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 588.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).