[4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium

C141H154F8O19S4+4 — CID 160751354

About [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium

[4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium (PubChem CID 160751354) has the molecular formula C141H154F8O19S4+4 and a molecular weight of 2433.02 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium.

Molecular Properties

• Compound Name: [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium
• PubChem CID: 160751354
• Molecular Formula: C141H154F8O19S4+4
• Molecular Weight: 2433.02 g/mol
• Exact Mass: 2430.98
• IUPAC Name: [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium
• SMILES: CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H29O2S.C21H21O3S.C20H19OS.C19H17OS.C14H18F2O3.2C14H20F2O2.C10H10F2O5/c30-28(29-18-21-15-22(19-29)17-23(16-21)20-29)31-24-11-13-27(14-12-24)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;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;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h1-14,21-23H,15-20H2;4-15H,1-3H3;3-16H,2H2,1H3;2-15H,1H3;8-10H,2-7H2,1H3;2*9-11H,2-8H2,1H3;3-7H,2H2,1H3/q4*+1
• InChIKey: RWWAZETWVPEYGX-UHFFFAOYSA-N
• XLogP: 31.33
• TPSA: 230.25 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.02
LogP ≤ 5	31.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium?

The IUPAC name of [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium (CID 160751354) is [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium.

What is the SMILES notation for [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium?

The canonical SMILES for [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium is CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium?

The InChIKey is RWWAZETWVPEYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29O2S.C21H21O3S.C20H19OS.C19H17OS.C14H18F2O3.2C14H20F2O2.C10H10F2O5/c30-28(29-18-21-15-22(19-29)17-23(16-21)20-29)31-24-11-13-27(14-12-24)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;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;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h1-14,21-23H,15-20H2;4-15H,1-3H3;3-16H,2H2,1H3;2-15H,1H3;8-10H,2-7H2,1H3;2*9-11H,2-8H2,1H3;3-7H,2H2,1H3/q4*+1;;;;.

What are the key properties of [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium?

[4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium has a molecular weight of 2433.02 g/mol, XLogP of 31.33, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(adamantane-1-carbonyloxy)phenyl]-diphenylsulfanium;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;(4-ethoxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 160751354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).