[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C120H120F7O12S5+5 — CID 158719409

IUPAC[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOCCCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F7O2S.C24H23O4S.C23H23O3S.C23H23O2S.C22H23OS/c1-20-16-24(38(22-10-5-3-6-11-22)23-12-7-4-8-13-23)17-21(2)25(20)37-19-36-15-9-14-26(29,30)18-27(31,32)28(33,34)35;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;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-22(24)25-23-17(2)15-21(16-18(23)3)26(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-4-23-22-17(2)15-21(16-18(22)3)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3;4-15H,16H2,1-3H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q5*+1
InChIKeyIJSJSQODHWTZSZ-UHFFFAOYSA-N
MW2047.59 g/mol
LogP30.08
Rot. Bonds34

About [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 158719409) has the molecular formula C120H120F7O12S5+5 and a molecular weight of 2047.59 g/mol. Its IUPAC name is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID158719409
Molecular FormulaC120H120F7O12S5+5
Molecular Weight2047.59 g/mol
Exact Mass2045.72
IUPAC Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOCCCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F7O2S.C24H23O4S.C23H23O3S.C23H23O2S.C22H23OS/c1-20-16-24(38(22-10-5-3-6-11-22)23-12-7-4-8-13-23)17-21(2)25(20)37-19-36-15-9-14-26(29,30)18-27(31,32)28(33,34)35;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;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-22(24)25-23-17(2)15-21(16-18(23)3)26(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-4-23-22-17(2)15-21(16-18(22)3)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3;4-15H,16H2,1-3H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q5*+1
InChIKeyIJSJSQODHWTZSZ-UHFFFAOYSA-N
XLogP30.08
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.59
LogP ≤ 530.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 9987793
Methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
CID 10007839
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010454
2-[2-Methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
CID 10115622
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 10327652
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
{4-[3,3-Bis-(3-trifluoromethyl-phenyl)-allylsulfanyl]-2-methyl-phenoxy)-acetic acid methyl ester
CID 10437294
2-[4-[2-Ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10440080
[4-(3-{4'-[3-(4-Carboxymethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl}-propylsulfanyl)-2-methyl-phenoxy]-acetic acid
CID 10462864
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10462865
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 11766273

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 158719409) is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is CC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCOCCCC(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is IJSJSQODHWTZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7O2S.C24H23O4S.C23H23O3S.C23H23O2S.C22H23OS/c1-20-16-24(38(22-10-5-3-6-11-22)23-12-7-4-8-13-23)17-21(2)25(20)37-19-36-15-9-14-26(29,30)18-27(31,32)28(33,34)35;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;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-22(24)25-23-17(2)15-21(16-18(23)3)26(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-4-23-22-17(2)15-21(16-18(22)3)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3;4-15H,16H2,1-3H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q5*+1.
What are the key properties of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2047.59 g/mol, XLogP of 30.08, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158719409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).