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

C25H32F2O6S2 — CID 140513491

IUPAC1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1
InChIInChI=1S/C25H32F2O6S2/c26-25(27,23(29)32-17-24-13-18-10-19(14-24)12-20(11-18)15-24)35(30,31)33-34(8-4-5-9-34)16-22(28)21-6-2-1-3-7-21/h1-3,6-7,18-20H,4-5,8-17H2
InChIKeyQBXLVIJTLNRNKY-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.08
Rot. Bonds9

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

1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (PubChem CID 140513491) has the molecular formula C25H32F2O6S2 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
PubChem CID140513491
Molecular FormulaC25H32F2O6S2
Molecular Weight530.66 g/mol
Exact Mass530.16
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1
InChIInChI=1S/C25H32F2O6S2/c26-25(27,23(29)32-17-24-13-18-10-19(14-24)12-20(11-18)15-24)35(30,31)33-34(8-4-5-9-34)16-22(28)21-6-2-1-3-7-21/h1-3,6-7,18-20H,4-5,8-17H2
InChIKeyQBXLVIJTLNRNKY-UHFFFAOYSA-N
XLogP5.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.08
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-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
CID 87386184
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;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde
CID 87614172
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
CID 87614179
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-cyclohexylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
CID 87614675
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
CID 87614793
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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (CID 140513491) is 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is O=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)CCCC1)c1ccccc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The InChIKey is QBXLVIJTLNRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O6S2/c26-25(27,23(29)32-17-24-13-18-10-19(14-24)12-20(11-18)15-24)35(30,31)33-34(8-4-5-9-34)16-22(28)21-6-2-1-3-7-21/h1-3,6-7,18-20H,4-5,8-17H2.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate has a molecular weight of 530.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is sourced from PubChem (CID 140513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).