[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)

C140H171F7O13S4+4 — CID 159480181

IUPAC[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33OS.2C18H15S.C17H25O3S.C15H22F2O3.2C14H20F2O2.C14H21FO2/c1-3-7-27(8-4-1)32(28-9-5-2-6-10-28)29-13-11-26(12-14-29)31-16-15-30-20-23-17-24(21-30)19-25(18-23)22-30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(16,17)8-19-13(18)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h1-14,23-25H,15-22H2;2*1-15H;5-8,16H,9-12H2,1-4H3;10-12H,2-9H2,1H3;2*9-11H,2-8H2,1H3;9-12H,2-8H2,1H3/q4*+1;;;;
InChIKeyLWXFKKMGQFHSSP-UHFFFAOYSA-N
MW2323.15 g/mol
LogP34.19
Rot. Bonds30

About [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)

[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) (PubChem CID 159480181) has the molecular formula C140H171F7O13S4+4 and a molecular weight of 2323.15 g/mol. Its IUPAC name is [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium).

Molecular Properties

Compound Name[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)
PubChem CID159480181
Molecular FormulaC140H171F7O13S4+4
Molecular Weight2323.15 g/mol
Exact Mass2321.15
IUPAC Name[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33OS.2C18H15S.C17H25O3S.C15H22F2O3.2C14H20F2O2.C14H21FO2/c1-3-7-27(8-4-1)32(28-9-5-2-6-10-28)29-13-11-26(12-14-29)31-16-15-30-20-23-17-24(21-30)19-25(18-23)22-30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(16,17)8-19-13(18)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h1-14,23-25H,15-22H2;2*1-15H;5-8,16H,9-12H2,1-4H3;10-12H,2-9H2,1H3;2*9-11H,2-8H2,1H3;9-12H,2-8H2,1H3/q4*+1;;;;
InChIKeyLWXFKKMGQFHSSP-UHFFFAOYSA-N
XLogP34.19
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002323.15
LogP ≤ 534.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) with MolForge

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[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
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CID 139733000
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CID 139733198
CID 139733198

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?
The IUPAC name of [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) (CID 159480181) is [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium).
What is the SMILES notation for [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?
The canonical SMILES for [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?
The InChIKey is LWXFKKMGQFHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33OS.2C18H15S.C17H25O3S.C15H22F2O3.2C14H20F2O2.C14H21FO2/c1-3-7-27(8-4-1)32(28-9-5-2-6-10-28)29-13-11-26(12-14-29)31-16-15-30-20-23-17-24(21-30)19-25(18-23)22-30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(16,17)8-19-13(18)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h1-14,23-25H,15-22H2;2*1-15H;5-8,16H,9-12H2,1-4H3;10-12H,2-9H2,1H3;2*9-11H,2-8H2,1H3;9-12H,2-8H2,1H3/q4*+1;;;;.
What are the key properties of [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?
[4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) has a molecular weight of 2323.15 g/mol, XLogP of 34.19, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropyl carbonate;1-adamantylmethyl 2-fluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) is sourced from PubChem (CID 159480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).