1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane

C18H24F8O5S — CID 59491997

IUPAC1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane
SMILESCOOOSC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F8O5S/c1-27-30-31-32-18(25,26)17(23,24)29-16(21,22)15(19,20)3-2-4-28-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyKRXCYOGJNSXWNH-UHFFFAOYSA-N
MW504.44 g/mol
LogP6.34
Rot. Bonds13

About 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane

1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane (PubChem CID 59491997) has the molecular formula C18H24F8O5S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane.

Molecular Properties

Compound Name1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane
PubChem CID59491997
Molecular FormulaC18H24F8O5S
Molecular Weight504.44 g/mol
Exact Mass504.12
IUPAC Name1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane
SMILESCOOOSC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F8O5S/c1-27-30-31-32-18(25,26)17(23,24)29-16(21,22)15(19,20)3-2-4-28-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyKRXCYOGJNSXWNH-UHFFFAOYSA-N
XLogP6.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane
CID 59148798
4-(1-adamantyloxy)butyl acetate
CID 134839652
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
1-(butoxymethoxy)adamantane
CID 11310968
1-(2-bromoethoxy)adamantane
CID 2379498
2-(1-adamantyloxy)ethyl-methylazanium
CID 7321805
2-(1-adamantyloxy)-N-methylethanamine;hydrochloride
CID 2975551
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
CID 59440609
N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
CID 123349324
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647

Frequently Asked Questions

What is the IUPAC name of 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane?
The IUPAC name of 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane (CID 59491997) is 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane.
What is the SMILES notation for 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane?
The canonical SMILES for 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane is COOOSC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane?
The InChIKey is KRXCYOGJNSXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F8O5S/c1-27-30-31-32-18(25,26)17(23,24)29-16(21,22)15(19,20)3-2-4-28-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane?
1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane has a molecular weight of 504.44 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane is sourced from PubChem (CID 59491997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).