tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)

C151H193F10O15S6+5 — CID 160721276

About tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)

tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) (PubChem CID 160721276) has the molecular formula C151H193F10O15S6+5 and a molecular weight of 2630.57 g/mol. Its IUPAC name is tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)
• PubChem CID: 160721276
• Molecular Formula: C151H193F10O15S6+5
• Molecular Weight: 2630.57 g/mol
• Exact Mass: 2628.25
• IUPAC Name: tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C17H25O3S.C15H17OS.4C14H20F2O2.C14H21OS.C13H20F2O2S/c2*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;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;3*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;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12(14,15)18(16,17)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h2*1-15H;5-8,16H,9-12H2,1-4H3;2-3,6-9H,4-5,10-11H2,1H3;4*9-11H,2-8H2,1H3;4-7H,8-11H2,1-3H3;9-11H,2-8H2,1H3/q4*+1;;;;;+1
• InChIKey: RTDFLCFHOBBIIK-UHFFFAOYSA-N
• XLogP: 35.95
• TPSA: 193.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2630.57
LogP ≤ 5	35.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?

The IUPAC name of tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) (CID 160721276) is tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;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 tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?

The canonical SMILES for tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?

The InChIKey is RTDFLCFHOBBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C17H25O3S.C15H17OS.4C14H20F2O2.C14H21OS.C13H20F2O2S/c2*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;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;3*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;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12(14,15)18(16,17)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h2*1-15H;5-8,16H,9-12H2,1-4H3;2-3,6-9H,4-5,10-11H2,1H3;4*9-11H,2-8H2,1H3;4-7H,8-11H2,1-3H3;9-11H,2-8H2,1H3/q4*+1;;;;;+1;.

What are the key properties of tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium)?

tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) has a molecular weight of 2630.57 g/mol, XLogP of 35.95, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-adamantylmethyl 2,2-difluoropropanoate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(1,1-difluoroethylsulfonylmethyl)adamantane;2,2-difluoropropyl adamantane-1-carboxylate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(triphenylsulfanium) is sourced from PubChem (CID 160721276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).