[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium

C169H197F3IO26S4+5 — CID 158462970

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium (PubChem CID 158462970) has the molecular formula C169H197F3IO26S4+5 and a molecular weight of 2956.57 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium.

Molecular Properties

• Compound Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium
• PubChem CID: 158462970
• Molecular Formula: C169H197F3IO26S4+5
• Molecular Weight: 2956.57 g/mol
• Exact Mass: 2954.19
• IUPAC Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium
• SMILES: CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.FC(F)(F)[S+](c1ccccc1)c1ccccc1.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C32H35O2S.C31H33O2S.C31H39O2S.C13H10F3S.C12H10I.5C10H14O4/c1-22-13-29(35(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-30(33)21-32-18-24-15-25(19-32)17-26(16-24)20-32;1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-14,24-26H,15-21H2,1-2H3;3-14,23-25H,15-20H2,1-2H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-10H;1-10H;5*5-6,8-10H,2-4H2,1H3/q5*+1
• InChIKey: HFKIPZSOKXNTGT-UHFFFAOYSA-N
• XLogP: 30.80
• TPSA: 302.70 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.57
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium?

The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium (CID 158462970) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium.

What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium?

The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium is CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.FC(F)(F)[S+](c1ccccc1)c1ccccc1.c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium?

The InChIKey is HFKIPZSOKXNTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O2S.C31H33O2S.C31H39O2S.C13H10F3S.C12H10I.5C10H14O4/c1-22-13-29(35(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-30(33)21-32-18-24-15-25(19-32)17-26(16-24)20-32;1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-14,24-26H,15-21H2,1-2H3;3-14,23-25H,15-20H2,1-2H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-10H;1-10H;5*5-6,8-10H,2-4H2,1H3/q5*+1;;;;;.

What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium?

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium has a molecular weight of 2956.57 g/mol, XLogP of 30.80, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;pentakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);diphenyliodanium;diphenyl(trifluoromethyl)sulfanium is sourced from PubChem (CID 158462970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).