[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C112H120F7NO10S4+4 — CID 157150045

IUPAC[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)CC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C36H41O4S.C27H26F7OS.C25H30NOS.C24H23O4S/c1-24-14-33(41(31-10-6-4-7-11-31)32-12-8-5-9-13-32)15-25(2)35(24)40-23-34(38)39-22-30(37)21-36(3)28-17-26-16-27(19-28)20-29(36)18-26;1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,26-29H,16-23H2,1-3H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3/q4*+1
InChIKeyALDOVVWXGIYMSW-UHFFFAOYSA-N
MW1901.44 g/mol
LogP27.12
Rot. Bonds34

About [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 157150045) has the molecular formula C112H120F7NO10S4+4 and a molecular weight of 1901.44 g/mol. Its IUPAC name is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID157150045
Molecular FormulaC112H120F7NO10S4+4
Molecular Weight1901.44 g/mol
Exact Mass1899.77
IUPAC Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)CC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C36H41O4S.C27H26F7OS.C25H30NOS.C24H23O4S/c1-24-14-33(41(31-10-6-4-7-11-31)32-12-8-5-9-13-32)15-25(2)35(24)40-23-34(38)39-22-30(37)21-36(3)28-17-26-16-27(19-28)20-29(36)18-26;1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,26-29H,16-23H2,1-3H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3/q4*+1
InChIKeyALDOVVWXGIYMSW-UHFFFAOYSA-N
XLogP27.12
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001901.44
LogP ≤ 527.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 157150045) is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium is CC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)CC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.
What is the InChIKey of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is ALDOVVWXGIYMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41O4S.C27H26F7OS.C25H30NOS.C24H23O4S/c1-24-14-33(41(31-10-6-4-7-11-31)32-12-8-5-9-13-32)15-25(2)35(24)40-23-34(38)39-22-30(37)21-36(3)28-17-26-16-27(19-28)20-29(36)18-26;1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,26-29H,16-23H2,1-3H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3/q4*+1.
What are the key properties of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1901.44 g/mol, XLogP of 27.12, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157150045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).