4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium

C132H167F10O17S5+5 — CID 157251321

IUPAC4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
SMILESC.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.4C14H20F2O3.C14H21OS.C11H15S.C10H13OS.C4H6F2O2.CH4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2;/h1-13H;1-15H;4*9-10,18H,2-8H2,1H3;4-7H,8-11H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3;1H4/q2*+1;;;;;3*+1;;
InChIKeyAWJLVXYGCRYCLW-UHFFFAOYSA-N
MW2376.09 g/mol
LogP28.72
Rot. Bonds20

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium (PubChem CID 157251321) has the molecular formula C132H167F10O17S5+5 and a molecular weight of 2376.09 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
PubChem CID157251321
Molecular FormulaC132H167F10O17S5+5
Molecular Weight2376.09 g/mol
Exact Mass2374.06
IUPAC Name4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
SMILESC.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.4C14H20F2O3.C14H21OS.C11H15S.C10H13OS.C4H6F2O2.CH4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2;/h1-13H;1-15H;4*9-10,18H,2-8H2,1H3;4-7H,8-11H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3;1H4/q2*+1;;;;;3*+1;;
InChIKeyAWJLVXYGCRYCLW-UHFFFAOYSA-N
XLogP28.72
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002376.09
LogP ≤ 528.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium with MolForge

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Related Compounds

(4-Tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
CID 157181001
Bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 157227361
[5,5-Bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157245716
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
Butan-2-ylbenzene;4-butan-2-ylphenol;1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157558946
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;pentakis(10-phenylphenoxathiin-10-ium);1,1,2,2-tetrafluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate;1,1,2,2-tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonate
CID 157728753
Bis((4-tert-butylphenyl)-diphenylsulfanium);bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(1,2,3,5-tetramethylbenzene);triphenylsulfanium
CID 157851756
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157917100
Tetrakis((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tetrakis(10-phenylphenoxathiin-10-ium)
CID 157919369
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158036426
(4-Tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
CID 158126511
Tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 158194141

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium?
The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium (CID 157251321) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium is C.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium?
The InChIKey is AWJLVXYGCRYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H15S.4C14H20F2O3.C14H21OS.C11H15S.C10H13OS.C4H6F2O2.CH4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2;/h1-13H;1-15H;4*9-10,18H,2-8H2,1H3;4-7H,8-11H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3;1H4/q2*+1;;;;;3*+1;;.
What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium?
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium has a molecular weight of 2376.09 g/mol, XLogP of 28.72, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium is sourced from PubChem (CID 157251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).