[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride

C76H79Cl3O8S2 — CID 167625469

About [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride

[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride (PubChem CID 167625469) has the molecular formula C76H79Cl3O8S2 and a molecular weight of 1290.95 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride.

Molecular Properties

• Compound Name: [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
• PubChem CID: 167625469
• Molecular Formula: C76H79Cl3O8S2
• Molecular Weight: 1290.95 g/mol
• Exact Mass: 1288.43
• IUPAC Name: [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
• SMILES: CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C38H39O4S.C25H20O2S.C13H19ClO2.2ClH/c1-38(30-21-28-20-29(23-30)24-31(38)22-28)42-37(39)26-41-32-14-12-27(13-15-32)25-40-33-16-18-36(19-17-33)43(34-8-4-2-5-9-34)35-10-6-3-7-11-35;26-21-13-11-20(12-14-21)19-27-22-15-17-25(18-16-22)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h2-19,28-31H,20-26H2,1H3;1-18H,19H2;8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1
• InChIKey: ISDTXOYYNKIPMX-UHFFFAOYSA-M
• XLogP: 11.56
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.95
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride?

The IUPAC name of [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride (CID 167625469) is [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride.

What is the SMILES notation for [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride?

The canonical SMILES for [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride is CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride?

The InChIKey is ISDTXOYYNKIPMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H39O4S.C25H20O2S.C13H19ClO2.2ClH/c1-38(30-21-28-20-29(23-30)24-31(38)22-28)42-37(39)26-41-32-14-12-27(13-15-32)25-40-33-16-18-36(19-17-33)43(34-8-4-2-5-9-34)35-10-6-3-7-11-35;26-21-13-11-20(12-14-21)19-27-22-15-17-25(18-16-22)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h2-19,28-31H,20-26H2,1H3;1-18H,19H2;8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1.

What are the key properties of [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride?

[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride has a molecular weight of 1290.95 g/mol, XLogP of 11.56, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride is sourced from PubChem (CID 167625469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).