1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C24H30F2O7S2 — CID 158411302

IUPAC1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H16F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-9,15H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyGZIQTKFUOBHDNM-UHFFFAOYSA-M
MW532.63 g/mol
LogP2.89
Rot. Bonds6

About 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158411302) has the molecular formula C24H30F2O7S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID158411302
Molecular FormulaC24H30F2O7S2
Molecular Weight532.63 g/mol
Exact Mass532.14
IUPAC Name1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H16F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-9,15H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyGZIQTKFUOBHDNM-UHFFFAOYSA-M
XLogP2.89
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418
bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158932509
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one
CID 159330027
1-adamantylmethyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 158389307
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 173081177
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598405
[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[(4-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 160834678
1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
CID 87412498
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 59015604
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
CID 170191340

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 158411302) is 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is GZIQTKFUOBHDNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-9,15H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1.
What are the key properties of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 532.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158411302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).