[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C93H93F3O9S4+4 — CID 159248776

IUPAC[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC(=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)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C25H24F3O3S.C23H23O3S.C23H23O2S.C22H23OS/c1-18-15-22(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;1-17-14-21(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/h3-12,15-16H,13-14,17H2,1-2H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q4*+1
InChIKeyKVACOFJBTSEHEH-UHFFFAOYSA-N
MW1540.02 g/mol
LogP22.74
Rot. Bonds24

About [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 159248776) has the molecular formula C93H93F3O9S4+4 and a molecular weight of 1540.02 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID159248776
Molecular FormulaC93H93F3O9S4+4
Molecular Weight1540.02 g/mol
Exact Mass1538.56
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC(=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)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C25H24F3O3S.C23H23O3S.C23H23O2S.C22H23OS/c1-18-15-22(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;1-17-14-21(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/h3-12,15-16H,13-14,17H2,1-2H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q4*+1
InChIKeyKVACOFJBTSEHEH-UHFFFAOYSA-N
XLogP22.74
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.02
LogP ≤ 522.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium with MolForge

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Related Compounds

2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[2-Methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid
CID 145982798
2-[4-[2-(2,6-Difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145983637
2-[2-methyl-4-[(1S)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145985074
2-[2-Methyl-4-[2-phenyl-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145985994
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-[3,3-Bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010025
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

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 159248776) is [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is 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)c1OCC(=O)OCCC(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is KVACOFJBTSEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3O3S.C23H23O3S.C23H23O2S.C22H23OS/c1-18-15-22(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;1-17-14-21(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/h3-12,15-16H,13-14,17H2,1-2H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q4*+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1540.02 g/mol, XLogP of 22.74, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 159248776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).