2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate

C9H3F6O15S3-3 — CID 59664552

IUPAC2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(O/C(=C/COC(=O)C(F)(F)S(=O)(=O)[O-])OC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)SOO[O-]
InChIInChI=1S/C9H6F6O15S3/c10-7(11,31-30-29-19)4(16)27-3(28-6(18)9(14,15)33(23,24)25)1-2-26-5(17)8(12,13)32(20,21)22/h1,19H,2H2,(H,20,21,22)(H,23,24,25)/p-3/b3-1-
InChIKeyOWLGJXPLDTUMPG-IWQZZHSRSA-K
MW561.30 g/mol
LogP-1.80
Rot. Bonds12

About 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59664552) has the molecular formula C9H3F6O15S3-3 and a molecular weight of 561.30 g/mol. Its IUPAC name is 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59664552
Molecular FormulaC9H3F6O15S3-3
Molecular Weight561.30 g/mol
Exact Mass560.86
IUPAC Name2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(O/C(=C/COC(=O)C(F)(F)S(=O)(=O)[O-])OC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)SOO[O-]
InChIInChI=1S/C9H6F6O15S3/c10-7(11,31-30-29-19)4(16)27-3(28-6(18)9(14,15)33(23,24)25)1-2-26-5(17)8(12,13)32(20,21)22/h1,19H,2H2,(H,20,21,22)(H,23,24,25)/p-3/b3-1-
InChIKeyOWLGJXPLDTUMPG-IWQZZHSRSA-K
XLogP-1.80
TPSA234.82 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.30
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Related Compounds

sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870511
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59349960
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
CID 58520241
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623186
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
1,1-difluoro-2-oxopentane-1-sulfonate
CID 91042103
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 59664552) is 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(O/C(=C/COC(=O)C(F)(F)S(=O)(=O)[O-])OC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)SOO[O-].
What is the InChIKey of 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is OWLGJXPLDTUMPG-IWQZZHSRSA-K. The full InChI is InChI=1S/C9H6F6O15S3/c10-7(11,31-30-29-19)4(16)27-3(28-6(18)9(14,15)33(23,24)25)1-2-26-5(17)8(12,13)32(20,21)22/h1,19H,2H2,(H,20,21,22)(H,23,24,25)/p-3/b3-1-.
What are the key properties of 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 561.30 g/mol, XLogP of -1.80, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-3-(2,2-difluoro-2-sulfonatoacetyl)oxyprop-2-enoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59664552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).