1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)

C104H140F6O15S6 — CID 158013971

IUPAC1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)SOO[O-].O=C(OC1CCCCC1)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.2C12H16F2O5S.C8H12F2O5S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20-19-18-16)10(15)17-11-4-7-1-8(5-11)3-9(2-7)6-11;13-12(14,20-19-18-16)11(15)17-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,16-15-14-12)7(11)13-6-4-2-1-3-5-6;9*1-2/h3*1-15H;7-9,16H,1-6H2;6-10,16H,1-5H2;6,12H,1-5H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3
InChIKeyFFFSTONPTXAROA-UHFFFAOYSA-K
MW1936.64 g/mol
LogP28.69
Rot. Bonds24

About 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)

1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) (PubChem CID 158013971) has the molecular formula C104H140F6O15S6 and a molecular weight of 1936.64 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium).

Molecular Properties

Compound Name1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
PubChem CID158013971
Molecular FormulaC104H140F6O15S6
Molecular Weight1936.64 g/mol
Exact Mass1934.84
IUPAC Name1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)SOO[O-].O=C(OC1CCCCC1)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.2C12H16F2O5S.C8H12F2O5S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20-19-18-16)10(15)17-11-4-7-1-8(5-11)3-9(2-7)6-11;13-12(14,20-19-18-16)11(15)17-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,16-15-14-12)7(11)13-6-4-2-1-3-5-6;9*1-2/h3*1-15H;7-9,16H,1-6H2;6-10,16H,1-5H2;6,12H,1-5H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3
InChIKeyFFFSTONPTXAROA-UHFFFAOYSA-K
XLogP28.69
TPSA203.46 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.64
LogP ≤ 528.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)?
The IUPAC name of 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) (CID 158013971) is 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium).
What is the SMILES notation for 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)?
The canonical SMILES for 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)SOO[O-].O=C(OC1CCCCC1)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)?
The InChIKey is FFFSTONPTXAROA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.2C12H16F2O5S.C8H12F2O5S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20-19-18-16)10(15)17-11-4-7-1-8(5-11)3-9(2-7)6-11;13-12(14,20-19-18-16)11(15)17-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,16-15-14-12)7(11)13-6-4-2-1-3-5-6;9*1-2/h3*1-15H;7-9,16H,1-6H2;6-10,16H,1-5H2;6,12H,1-5H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3.
What are the key properties of 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)?
1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) has a molecular weight of 1936.64 g/mol, XLogP of 28.69, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium) is sourced from PubChem (CID 158013971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).