[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C104H103F13O9S5+4 — CID 158926356

IUPAC[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H35O2S.C27H26F7OS.C25H24F3O3S.C21H18F3O3S2/c1-21-13-29(34(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-22(2)30(21)32-20-33-31-25-16-23-15-24(18-25)19-26(31)17-23;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;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,23-26,31H,15-20H2,1-2H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;3-12,15-16H,13-14,17H2,1-2H3;3-14H,1-2H3/q4*+1
InChIKeyJIMLCKZAFZKWTO-UHFFFAOYSA-N
MW1904.27 g/mol
LogP28.26
Rot. Bonds30

About [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 158926356) has the molecular formula C104H103F13O9S5+4 and a molecular weight of 1904.27 g/mol. Its IUPAC name is [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID158926356
Molecular FormulaC104H103F13O9S5+4
Molecular Weight1904.27 g/mol
Exact Mass1902.60
IUPAC Name[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H35O2S.C27H26F7OS.C25H24F3O3S.C21H18F3O3S2/c1-21-13-29(34(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-22(2)30(21)32-20-33-31-25-16-23-15-24(18-25)19-26(31)17-23;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;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,23-26,31H,15-20H2,1-2H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;3-12,15-16H,13-14,17H2,1-2H3;3-14H,1-2H3/q4*+1
InChIKeyJIMLCKZAFZKWTO-UHFFFAOYSA-N
XLogP28.26
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001904.27
LogP ≤ 528.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)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-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 158926356) is [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOC1C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is JIMLCKZAFZKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O2S.C27H26F7OS.C25H24F3O3S.C21H18F3O3S2/c1-21-13-29(34(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-22(2)30(21)32-20-33-31-25-16-23-15-24(18-25)19-26(31)17-23;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;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,23-26,31H,15-20H2,1-2H3;3-8,10-13,16-17H,9,14-15,18H2,1-2H3;3-12,15-16H,13-14,17H2,1-2H3;3-14H,1-2H3/q4*+1.
What are the key properties of [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1904.27 g/mol, XLogP of 28.26, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158926356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).