2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium

C27H24O8S2 — CID 157259971

IUPAC2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
SMILESO=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11/h1-15H;3-4,6-8H,1-2H2,(H,12,13,14)/q+1;/p-1
InChIKeyAXIMBWVCKFXXMO-UHFFFAOYSA-M
MW540.62 g/mol
LogP2.94
Rot. Bonds6

About 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium

2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium (PubChem CID 157259971) has the molecular formula C27H24O8S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
PubChem CID157259971
Molecular FormulaC27H24O8S2
Molecular Weight540.62 g/mol
Exact Mass540.09
IUPAC Name2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
SMILESO=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11/h1-15H;3-4,6-8H,1-2H2,(H,12,13,14)/q+1;/p-1
InChIKeyAXIMBWVCKFXXMO-UHFFFAOYSA-M
XLogP2.94
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.94
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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Related Compounds

Sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide
CID 161356241
[3,5-Dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 140741493
[3,5-Dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium
CID 148879527
2-[2-(2-Methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
CID 157302403
CID 157581797
CID 157581797
2-Oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 161597381
CID 161907180
CID 161907180

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium (CID 157259971) is 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium is O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?
The InChIKey is AXIMBWVCKFXXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H10O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11/h1-15H;3-4,6-8H,1-2H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?
2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium has a molecular weight of 540.62 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 157259971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).