(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate

C10H12FO7S- — CID 59616175

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
SMILESCC(F)(SOO[O-])C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H13FO7S/c1-10(11,19-18-17-14)9(13)16-6-3-2-5-4-7(6)15-8(5)12/h5-7,14H,2-4H2,1H3/p-1
InChIKeyQZFYVEVEKXUTLR-UHFFFAOYSA-M
MW295.26 g/mol
LogP0.18
Rot. Bonds5

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 59616175) has the molecular formula C10H12FO7S- and a molecular weight of 295.26 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
PubChem CID59616175
Molecular FormulaC10H12FO7S-
Molecular Weight295.26 g/mol
Exact Mass295.03
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
SMILESCC(F)(SOO[O-])C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H13FO7S/c1-10(11,19-18-17-14)9(13)16-6-3-2-5-4-7(6)15-8(5)12/h5-7,14H,2-4H2,1H3/p-1
InChIKeyQZFYVEVEKXUTLR-UHFFFAOYSA-M
XLogP0.18
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
CID 163709236
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 147336023
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
CID 70791219
1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
CID 88989706
(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 90751539
[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
CID 58264780
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate
CID 163849463
[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 58870541
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59349960
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138

Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate (CID 59616175) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate is CC(F)(SOO[O-])C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is QZFYVEVEKXUTLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13FO7S/c1-10(11,19-18-17-14)9(13)16-6-3-2-5-4-7(6)15-8(5)12/h5-7,14H,2-4H2,1H3/p-1.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 295.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 59616175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).