bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium

C164H213F8IO19S5+6 — CID 159461471

About bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium

bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium (PubChem CID 159461471) has the molecular formula C164H213F8IO19S5+6 and a molecular weight of 2927.71 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
• PubChem CID: 159461471
• Molecular Formula: C164H213F8IO19S5+6
• Molecular Weight: 2927.71 g/mol
• Exact Mass: 2925.32
• IUPAC Name: bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(F)COCC12CC3CC(CC(C3)C1)C2.CC(C)OC(=O)C(C)C(F)(F)F.CC(F)C(=O)OC1CCC(=O)CC1.CC(F)C(=O)OC1CCOCC1.CC1(F)C(=O)CCCC1=O.COC(=O)C(C)[S+](c1ccccc1)c1ccccc1.COc1ccc(C(=O)C(C)[S+]2CCCC2)cc1.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C20H26I.C18H15S.C16H17O2S.C15H23FO2.C15H25FO.C14H19O2S.C14H14OS.C9H13FO3.C8H13FO3.C7H11F3O2.C7H9FO2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16(17)18-2)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-14(2,16)9-18-13(17)15-6-10-3-11(7-15)5-12(4-10)8-15;1-14(2,16)9-17-10-15-6-11-3-12(7-15)5-13(4-11)8-15;1-11(17-9-3-4-10-17)14(15)12-5-7-13(16-2)8-6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;1-6(10)9(12)13-8-4-2-7(11)3-5-8;1-6(9)8(10)12-7-2-4-11-5-3-7;1-4(2)12-6(11)5(3)7(8,9)10;1-7(8)5(9)3-2-4-6(7)10/h4-5,10-13,17H,1-3,6-9,14-16H2;7-14H,1-6H3;1-15H;3-13H,1-2H3;10-12H,3-9H2,1-2H3;11-13H,3-10H2,1-2H3;5-8,11H,3-4,9-10H2,1-2H3;1-2,5-8H,3-4,9-10H2;6,8H,2-5H2,1H3;6-7H,2-5H2,1H3;4-5H,1-3H3;2-4H2,1H3/q4*+1;;;+1;;;;;/p+1
• InChIKey: LUQKGGVWWSNPRH-UHFFFAOYSA-O
• XLogP: 35.14
• TPSA: 256.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2927.71
LogP ≤ 5	35.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?

The IUPAC name of bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium (CID 159461471) is bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium.

What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?

The canonical SMILES for bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(F)COCC12CC3CC(CC(C3)C1)C2.CC(C)OC(=O)C(C)C(F)(F)F.CC(F)C(=O)OC1CCC(=O)CC1.CC(F)C(=O)OC1CCOCC1.CC1(F)C(=O)CCCC1=O.COC(=O)C(C)[S+](c1ccccc1)c1ccccc1.COc1ccc(C(=O)C(C)[S+]2CCCC2)cc1.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?

The InChIKey is LUQKGGVWWSNPRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27OS.C20H26I.C18H15S.C16H17O2S.C15H23FO2.C15H25FO.C14H19O2S.C14H14OS.C9H13FO3.C8H13FO3.C7H11F3O2.C7H9FO2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16(17)18-2)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-14(2,16)9-18-13(17)15-6-10-3-11(7-15)5-12(4-10)8-15;1-14(2,16)9-17-10-15-6-11-3-12(7-15)5-13(4-11)8-15;1-11(17-9-3-4-10-17)14(15)12-5-7-13(16-2)8-6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;1-6(10)9(12)13-8-4-2-7(11)3-5-8;1-6(9)8(10)12-7-2-4-11-5-3-7;1-4(2)12-6(11)5(3)7(8,9)10;1-7(8)5(9)3-2-4-6(7)10/h4-5,10-13,17H,1-3,6-9,14-16H2;7-14H,1-6H3;1-15H;3-13H,1-2H3;10-12H,3-9H2,1-2H3;11-13H,3-10H2,1-2H3;5-8,11H,3-4,9-10H2,1-2H3;1-2,5-8H,3-4,9-10H2;6,8H,2-5H2,1H3;6-7H,2-5H2,1H3;4-5H,1-3H3;2-4H2,1H3/q4*+1;;;+1;;;;;/p+1.

What are the key properties of bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?

bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium has a molecular weight of 2927.71 g/mol, XLogP of 35.14, 31 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-fluoro-2-methylcyclohexane-1,3-dione;1-[(2-fluoro-2-methylpropoxy)methyl]adamantane;(2-fluoro-2-methylpropyl) adamantane-1-carboxylate;(1-methoxy-1-oxopropan-2-yl)-diphenylsulfanium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;oxan-4-yl 2-fluoropropanoate;(4-oxocyclohexyl) 2-fluoropropanoate;propan-2-yl 3,3,3-trifluoro-2-methylpropanoate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium is sourced from PubChem (CID 159461471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).