1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium

C31H32F2O5S2 — CID 157422845

IUPAC1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;/p-1
InChIKeyBPPPRBQFYNKDRD-UHFFFAOYSA-M
MW586.72 g/mol
LogP6.99
Rot. Bonds9

About 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (PubChem CID 157422845) has the molecular formula C31H32F2O5S2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
PubChem CID157422845
Molecular FormulaC31H32F2O5S2
Molecular Weight586.72 g/mol
Exact Mass586.17
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;/p-1
InChIKeyBPPPRBQFYNKDRD-UHFFFAOYSA-M
XLogP6.99
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Triphenylsulfonium (3-hydroxytricyclo[3.3.1.13,7]decane-1-methoxycarbonyl)difluoromethane sulfonate
CID 75607088
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 21111911
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 51050702
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
TPS-3-OH-Ad-DFMS
CID 66524228
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (CID 157422845) is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The InChIKey is BPPPRBQFYNKDRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;/p-1.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium has a molecular weight of 586.72 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is sourced from PubChem (CID 157422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).