2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

C32H43F2O9S- — CID 154598405

IUPAC2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC2C3CC4CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H44F2O9S/c1-2-31(22-10-17-7-18(12-22)13-23(31)11-17)42-28(36)25-6-4-3-5-24(25)27(35)41-26-20-8-19-9-21(26)16-30(14-19,15-20)43-29(37)32(33,34)44(38,39)40/h17-26H,2-16H2,1H3,(H,38,39,40)/p-1
InChIKeyQFRXHGJHEAZJKJ-UHFFFAOYSA-M
MW641.75 g/mol
LogP5.11
Rot. Bonds8

About 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 154598405) has the molecular formula C32H43F2O9S- and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID154598405
Molecular FormulaC32H43F2O9S-
Molecular Weight641.75 g/mol
Exact Mass641.26
IUPAC Name2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC2C3CC4CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H44F2O9S/c1-2-31(22-10-17-7-18(12-22)13-23(31)11-17)42-28(36)25-6-4-3-5-24(25)27(35)41-26-20-8-19-9-21(26)16-30(14-19,15-20)43-29(37)32(33,34)44(38,39)40/h17-26H,2-16H2,1H3,(H,38,39,40)/p-1
InChIKeyQFRXHGJHEAZJKJ-UHFFFAOYSA-M
XLogP5.11
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
CID 156674857
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452
2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
CID 169026957
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 154598405) is 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is CCC1(OC(=O)C2CCCCC2C(=O)OC2C3CC4CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is QFRXHGJHEAZJKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H44F2O9S/c1-2-31(22-10-17-7-18(12-22)13-23(31)11-17)42-28(36)25-6-4-3-5-24(25)27(35)41-26-20-8-19-9-21(26)16-30(14-19,15-20)43-29(37)32(33,34)44(38,39)40/h17-26H,2-16H2,1H3,(H,38,39,40)/p-1.
What are the key properties of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 641.75 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 154598405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).