bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)

C174H204F7O12S5+5 — CID 158780552

IUPACbis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)C(=O)OC1CCCCC1.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C(C)(C)C.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C30H33OS.3C18H15S.C15H21F3O2.2C14H21FO2.C9H15FO2.C8H15FO2/c2*1-3-7-27(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(15(16,17)18)8-20-13(19)14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-7(10)9(11)12-8-5-3-2-4-6-8;1-6(9)5-11-7(10)8(2,3)4/h2*1-14,23-25H,15-22H2;3*1-15H;9-12H,2-8H2,1H3;2*9-12H,2-8H2,1H3;7-8H,2-6H2,1H3;6H,5H2,1-4H3/q5*+1;;;;;
InChIKeyIRAHRGLFXAOYDD-UHFFFAOYSA-N
MW2780.85 g/mol
LogP44.19
Rot. Bonds36

About bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)

bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) (PubChem CID 158780552) has the molecular formula C174H204F7O12S5+5 and a molecular weight of 2780.85 g/mol. Its IUPAC name is bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)
PubChem CID158780552
Molecular FormulaC174H204F7O12S5+5
Molecular Weight2780.85 g/mol
Exact Mass2778.38
IUPAC Namebis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)C(=O)OC1CCCCC1.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C(C)(C)C.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C30H33OS.3C18H15S.C15H21F3O2.2C14H21FO2.C9H15FO2.C8H15FO2/c2*1-3-7-27(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(15(16,17)18)8-20-13(19)14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-7(10)9(11)12-8-5-3-2-4-6-8;1-6(9)5-11-7(10)8(2,3)4/h2*1-14,23-25H,15-22H2;3*1-15H;9-12H,2-8H2,1H3;2*9-12H,2-8H2,1H3;7-8H,2-6H2,1H3;6H,5H2,1-4H3/q5*+1;;;;;
InChIKeyIRAHRGLFXAOYDD-UHFFFAOYSA-N
XLogP44.19
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002780.85
LogP ≤ 544.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) with MolForge

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
Bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87388271
Bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
CID 87388535
[[4-[[4-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-lambda4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 140004067

Frequently Asked Questions

What is the IUPAC name of bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)?
The IUPAC name of bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) (CID 158780552) is bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium).
What is the SMILES notation for bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)?
The canonical SMILES for bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) is CC(COC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)C(=O)OC1CCCCC1.CC(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C(C)(C)C.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)?
The InChIKey is IRAHRGLFXAOYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H33OS.3C18H15S.C15H21F3O2.2C14H21FO2.C9H15FO2.C8H15FO2/c2*1-3-7-27(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(15(16,17)18)8-20-13(19)14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)13(16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14;1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-7(10)9(11)12-8-5-3-2-4-6-8;1-6(9)5-11-7(10)8(2,3)4/h2*1-14,23-25H,15-22H2;3*1-15H;9-12H,2-8H2,1H3;2*9-12H,2-8H2,1H3;7-8H,2-6H2,1H3;6H,5H2,1-4H3/q5*+1;;;;;.
What are the key properties of bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)?
bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) has a molecular weight of 2780.85 g/mol, XLogP of 44.19, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 158780552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).