1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

C14H18F5NO6S2 — CID 122674663

IUPAC1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F5NO6S2/c15-13(16,27(22,23)20-28(24,25)14(17,18)19)11(21)26-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,20H,1-7H2
InChIKeyCRCAYKAPKILWAQ-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.11
Rot. Bonds6

About 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (PubChem CID 122674663) has the molecular formula C14H18F5NO6S2 and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
PubChem CID122674663
Molecular FormulaC14H18F5NO6S2
Molecular Weight455.42 g/mol
Exact Mass455.05
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F5NO6S2/c15-13(16,27(22,23)20-28(24,25)14(17,18)19)11(21)26-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,20H,1-7H2
InChIKeyCRCAYKAPKILWAQ-UHFFFAOYSA-N
XLogP2.11
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (CID 122674663) is 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The InChIKey is CRCAYKAPKILWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO6S2/c15-13(16,27(22,23)20-28(24,25)14(17,18)19)11(21)26-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,20H,1-7H2.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate has a molecular weight of 455.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is sourced from PubChem (CID 122674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).