2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C78H69ClF4O26S4 — CID 157294749

IUPAC2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(CCl)OC1C2CC3C(=O)OC1C3C2.O=C(COC(=O)C(F)(F)SOO[O-])OC1C2CC3C(=O)OC1C3C2.O=C(O)C(F)(F)SOO[O-].O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/2C27H23O4S.C12H12F2O9S.C10H11ClO4.C2H2F2O5S/c2*28-26(24-17-15-22-23(16-17)31-27(29)25(22)24)30-18-11-13-21(14-12-18)32(19-7-3-1-4-8-19)20-9-5-2-6-10-20;13-12(14,24-23-22-18)11(17)19-3-7(15)20-8-4-1-5-6(2-4)10(16)21-9(5)8;11-3-7(12)14-8-4-1-5-6(2-4)10(13)15-9(5)8;3-2(4,1(5)6)10-9-8-7/h2*1-14,17,22-25H,15-16H2;4-6,8-9,18H,1-3H2;4-6,8-9H,1-3H2;7H,(H,5,6)/q2*+1;;;/p-2
InChIKeyBBFHPBICPJFODM-UHFFFAOYSA-L
MW1662.10 g/mol
LogP9.51
Rot. Bonds23

About 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 157294749) has the molecular formula C78H69ClF4O26S4 and a molecular weight of 1662.10 g/mol. Its IUPAC name is 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID157294749
Molecular FormulaC78H69ClF4O26S4
Molecular Weight1662.10 g/mol
Exact Mass1660.26
IUPAC Name2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(CCl)OC1C2CC3C(=O)OC1C3C2.O=C(COC(=O)C(F)(F)SOO[O-])OC1C2CC3C(=O)OC1C3C2.O=C(O)C(F)(F)SOO[O-].O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/2C27H23O4S.C12H12F2O9S.C10H11ClO4.C2H2F2O5S/c2*28-26(24-17-15-22-23(16-17)31-27(29)25(22)24)30-18-11-13-21(14-12-18)32(19-7-3-1-4-8-19)20-9-5-2-6-10-20;13-12(14,24-23-22-18)11(17)19-3-7(15)20-8-4-1-5-6(2-4)10(16)21-9(5)8;11-3-7(12)14-8-4-1-5-6(2-4)10(13)15-9(5)8;3-2(4,1(5)6)10-9-8-7/h2*1-14,17,22-25H,15-16H2;4-6,8-9,18H,1-3H2;4-6,8-9H,1-3H2;7H,(H,5,6)/q2*+1;;;/p-2
InChIKeyBBFHPBICPJFODM-UHFFFAOYSA-L
XLogP9.51
TPSA357.04 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.10
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Related Compounds

Bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157064491
Tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
CID 157195379
Pentakis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157250416
Bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157405159
Tetrakis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate
CID 157506972
Sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);chloride
CID 157521248
2-[2-[(9-Acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonate;bicyclo[2.2.1]heptan-2-ol;1,1-difluoro-2-[2-[(3-hydroxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-(2-phenoxycarbonylprop-2-enoxy)ethanesulfonate;methanol;hexakis(triphenylsulfanium)
CID 157777365
Sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);chloride
CID 157792200
Tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157792908
Bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157857853
5-(2,2-Difluoropropoxymethyl)adamantan-2-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;ethane;(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;tris([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris([4-(5-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);tris([4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);bis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 157872430
Tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157895718

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 157294749) is 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(CCl)OC1C2CC3C(=O)OC1C3C2.O=C(COC(=O)C(F)(F)SOO[O-])OC1C2CC3C(=O)OC1C3C2.O=C(O)C(F)(F)SOO[O-].O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is BBFHPBICPJFODM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H23O4S.C12H12F2O9S.C10H11ClO4.C2H2F2O5S/c2*28-26(24-17-15-22-23(16-17)31-27(29)25(22)24)30-18-11-13-21(14-12-18)32(19-7-3-1-4-8-19)20-9-5-2-6-10-20;13-12(14,24-23-22-18)11(17)19-3-7(15)20-8-4-1-5-6(2-4)10(16)21-9(5)8;11-3-7(12)14-8-4-1-5-6(2-4)10(13)15-9(5)8;3-2(4,1(5)6)10-9-8-7/h2*1-14,17,22-25H,15-16H2;4-6,8-9,18H,1-3H2;4-6,8-9H,1-3H2;7H,(H,5,6)/q2*+1;;;/p-2.
What are the key properties of 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 1662.10 g/mol, XLogP of 9.51, 23 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-oxidoperoxysulfanylacetic acid;bis([4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]-diphenylsulfanium);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-chloroacetate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 157294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).