(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C10H6F2NO8S- — CID 59602123

IUPAC(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESN#CC12CC3OC1C(OC2=O)C3OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C10H7F2NO8S/c11-10(12,22-21-20-16)8(15)18-4-3-1-9(2-13)6(17-3)5(4)19-7(9)14/h3-6,16H,1H2/p-1
InChIKeyCWFVWODPKIHGJY-UHFFFAOYSA-M
MW338.22 g/mol
LogP-1.03
Rot. Bonds5

About (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59602123) has the molecular formula C10H6F2NO8S- and a molecular weight of 338.22 g/mol. Its IUPAC name is (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59602123
Molecular FormulaC10H6F2NO8S-
Molecular Weight338.22 g/mol
Exact Mass337.98
IUPAC Name(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESN#CC12CC3OC1C(OC2=O)C3OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C10H7F2NO8S/c11-10(12,22-21-20-16)8(15)18-4-3-1-9(2-13)6(17-3)5(4)19-7(9)14/h3-6,16H,1H2/p-1
InChIKeyCWFVWODPKIHGJY-UHFFFAOYSA-M
XLogP-1.03
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59602123) is (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is N#CC12CC3OC1C(OC2=O)C3OC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is CWFVWODPKIHGJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7F2NO8S/c11-10(12,22-21-20-16)8(15)18-4-3-1-9(2-13)6(17-3)5(4)19-7(9)14/h3-6,16H,1H2/p-1.
What are the key properties of (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 338.22 g/mol, XLogP of -1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59602123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).