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

C24H28F2O7S2 — CID 91131937

IUPAC(4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)CCCC1)c1ccccc1
InChIInChI=1S/C24H28F2O7S2/c25-24(26,22(29)32-23-12-16-10-18(13-23)21(28)19(11-16)14-23)35(30,31)33-34(8-4-5-9-34)15-20(27)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2
InChIKeyHTCZIAKYCRGWSZ-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.01
Rot. Bonds8

About (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate

(4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (PubChem CID 91131937) has the molecular formula C24H28F2O7S2 and a molecular weight of 530.61 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
PubChem CID91131937
Molecular FormulaC24H28F2O7S2
Molecular Weight530.61 g/mol
Exact Mass530.12
IUPAC Name(4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)CCCC1)c1ccccc1
InChIInChI=1S/C24H28F2O7S2/c25-24(26,22(29)32-23-12-16-10-18(13-23)21(28)19(11-16)14-23)35(30,31)33-34(8-4-5-9-34)15-20(27)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2
InChIKeyHTCZIAKYCRGWSZ-UHFFFAOYSA-N
XLogP4.01
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 21111909
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
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87263664
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
1-Adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 91454441
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

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate (CID 91131937) is (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is O=C(CS1(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)CCCC1)c1ccccc1.
What is the InChIKey of (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
The InChIKey is HTCZIAKYCRGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O7S2/c25-24(26,22(29)32-23-12-16-10-18(13-23)21(28)19(11-16)14-23)35(30,31)33-34(8-4-5-9-34)15-20(27)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2.
What are the key properties of (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate?
(4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate has a molecular weight of 530.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate is sourced from PubChem (CID 91131937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).