2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

C83H93F6O10S5+5 — CID 159273557

IUPAC2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C26H31O3S.C17H18F3OS.C16H16F3O2S.C14H14O2S.C10H12O2S/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-2,5-8,17-20,26H,3-4,9-16H2;2-3,6-9H,1,4-5,10-12H2;1-6H,7-11H2;1-6H,7-10H2;1-4H,5-8H2/q3*+1;;/p+2
InChIKeyKXZWVSBGMLKYSI-UHFFFAOYSA-P
MW1524.97 g/mol
LogP18.04
Rot. Bonds13

About 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (PubChem CID 159273557) has the molecular formula C83H93F6O10S5+5 and a molecular weight of 1524.97 g/mol. Its IUPAC name is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Name2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
PubChem CID159273557
Molecular FormulaC83H93F6O10S5+5
Molecular Weight1524.97 g/mol
Exact Mass1523.52
IUPAC Name2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C26H31O3S.C17H18F3OS.C16H16F3O2S.C14H14O2S.C10H12O2S/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-2,5-8,17-20,26H,3-4,9-16H2;2-3,6-9H,1,4-5,10-12H2;1-6H,7-11H2;1-6H,7-10H2;1-4H,5-8H2/q3*+1;;/p+2
InChIKeyKXZWVSBGMLKYSI-UHFFFAOYSA-P
XLogP18.04
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001524.97
LogP ≤ 518.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium with MolForge

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Related Compounds

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 163578457
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 158930121
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 162062658
tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161171662
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 147878361
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159088202
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 158168319
4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
CID 140916021
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293
1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 161464369

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (CID 159273557) is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.
What is the SMILES notation for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The canonical SMILES for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The InChIKey is KXZWVSBGMLKYSI-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H31O3S.C17H18F3OS.C16H16F3O2S.C14H14O2S.C10H12O2S/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-2,5-8,17-20,26H,3-4,9-16H2;2-3,6-9H,1,4-5,10-12H2;1-6H,7-11H2;1-6H,7-10H2;1-4H,5-8H2/q3*+1;;/p+2.
What are the key properties of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium has a molecular weight of 1524.97 g/mol, XLogP of 18.04, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 159273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).