1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate

C24H30F2O6S2 — CID 91454441

IUPAC1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1
InChIInChI=1S/C24H30F2O6S2/c25-24(26,22(28)31-23-13-17-10-18(14-23)12-19(11-17)15-23)34(29,30)32-33(8-4-5-9-33)16-21(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyFSRGBLHDZCQYFN-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.83
Rot. Bonds8

About 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate

1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (PubChem CID 91454441) has the molecular formula C24H30F2O6S2 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.

Molecular Properties

Compound Name1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
PubChem CID91454441
Molecular FormulaC24H30F2O6S2
Molecular Weight516.63 g/mol
Exact Mass516.15
IUPAC Name1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1
InChIInChI=1S/C24H30F2O6S2/c25-24(26,22(28)31-23-13-17-10-18(14-23)12-19(11-17)15-23)34(29,30)32-33(8-4-5-9-33)16-21(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyFSRGBLHDZCQYFN-UHFFFAOYSA-N
XLogP4.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 24755562
2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87124024
[1,1,1,3,3-Pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate
CID 87124025
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 87614171
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87614907
1,1-Difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
CID 87658063
2-(Cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87851695
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 91131937
1,1-Difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 138509367
Cyclohexylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 140081298
2-Adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 140082418
(4-Hydroxy-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 140088302

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The IUPAC name of 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (CID 91454441) is 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.
What is the SMILES notation for 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The canonical SMILES for 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is O=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1.
What is the InChIKey of 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The InChIKey is FSRGBLHDZCQYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O6S2/c25-24(26,22(28)31-23-13-17-10-18(14-23)12-19(11-17)15-23)34(29,30)32-33(8-4-5-9-33)16-21(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2.
What are the key properties of 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate has a molecular weight of 516.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is sourced from PubChem (CID 91454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).