2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

C26H35F2O8S- — CID 154598364

IUPAC2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36F2O8S/c1-2-25(19-5-15-3-16(7-19)8-20(25)6-15)35-21(29)13-34-23-9-17-4-18(10-23)12-24(11-17,14-23)36-22(30)26(27,28)37(31,32)33/h15-20H,2-14H2,1H3,(H,31,32,33)/p-1
InChIKeyGFCQDBLWOFQRQC-UHFFFAOYSA-M
MW545.62 g/mol
LogP3.92
Rot. Bonds8

About 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 154598364) has the molecular formula C26H35F2O8S- and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID154598364
Molecular FormulaC26H35F2O8S-
Molecular Weight545.62 g/mol
Exact Mass545.20
IUPAC Name2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36F2O8S/c1-2-25(19-5-15-3-16(7-19)8-20(25)6-15)35-21(29)13-34-23-9-17-4-18(10-23)12-24(11-17,14-23)36-22(30)26(27,28)37(31,32)33/h15-20H,2-14H2,1H3,(H,31,32,33)/p-1
InChIKeyGFCQDBLWOFQRQC-UHFFFAOYSA-M
XLogP3.92
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598405
2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942519
lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
CID 160828946
2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 89418741
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
CID 159795552
CID 159795552
[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate
CID 159745081
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452
2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88946612

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 154598364) is 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is CCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is GFCQDBLWOFQRQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36F2O8S/c1-2-25(19-5-15-3-16(7-19)8-20(25)6-15)35-21(29)13-34-23-9-17-4-18(10-23)12-24(11-17,14-23)36-22(30)26(27,28)37(31,32)33/h15-20H,2-14H2,1H3,(H,31,32,33)/p-1.
What are the key properties of 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 545.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 154598364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).