1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C25H32F2O6S2 — CID 162241418

IUPAC1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10,17H,1-7H2;1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyZWTHHRPMNSWYFU-UHFFFAOYSA-M
MW530.66 g/mol
LogP4.49
Rot. Bonds9

About 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 162241418) has the molecular formula C25H32F2O6S2 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID162241418
Molecular FormulaC25H32F2O6S2
Molecular Weight530.66 g/mol
Exact Mass530.16
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10,17H,1-7H2;1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyZWTHHRPMNSWYFU-UHFFFAOYSA-M
XLogP4.49
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide
CID 59349889
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
1-adamantylmethyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 158389307
bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158932509
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 163736279
[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814183
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[(4-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 160834678
[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59171082

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 162241418) is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is ZWTHHRPMNSWYFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10,17H,1-7H2;1-3,6-7H,4-5,8-10H2/q;+1/p-1.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 530.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 162241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).