[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate

C26H28F6O4S — CID 91745989

IUPAC[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C26H28F6O4S/c1-13-9-17(35-21(33)25(27,28)29)15(23(3,4)5)11-19(13)37-20-12-16(24(6,7)8)18(10-14(20)2)36-22(34)26(30,31)32/h9-12H,1-8H3
InChIKeyIDGHOYVDCDSOQP-UHFFFAOYSA-N
MW550.56 g/mol
LogP7.99
Rot. Bonds4

About [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate (PubChem CID 91745989) has the molecular formula C26H28F6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate
PubChem CID91745989
Molecular FormulaC26H28F6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC Name[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C26H28F6O4S/c1-13-9-17(35-21(33)25(27,28)29)15(23(3,4)5)11-19(13)37-20-12-16(24(6,7)8)18(10-14(20)2)36-22(34)26(30,31)32/h9-12H,1-8H3
InChIKeyIDGHOYVDCDSOQP-UHFFFAOYSA-N
XLogP7.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-(tetradecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 172942
2-(1,1-Dimethylethyl)-4-((5-(1,1-dimethylethyl)-4-hydroxy-2-methylphenyl)thio)-5-methylphenyl 3-(dodecylthio)propionate
CID 16205215
Propanoic acid, 3-(dodecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 105368
3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
Bis(4-methoxy-2-methyl-5-t-butylphenyl)sulfide
CID 129657814
2-(1,1-Dimethylethyl)-4-((5-(1,1-dimethylethyl)-4-hydroxy-2-methylphenyl)thio)-5-methylphenyl 3-(tetradecylthio)propionate
CID 16205260
Ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetate
CID 20768108
2-[2,5-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504811
2-[2,5-Dimethyl-4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504822
Ethyl 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate
CID 57882849
Ethyl 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetate
CID 57983612

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate (CID 91745989) is [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)cc1C.
What is the InChIKey of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is IDGHOYVDCDSOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6O4S/c1-13-9-17(35-21(33)25(27,28)29)15(23(3,4)5)11-19(13)37-20-12-16(24(6,7)8)18(10-14(20)2)36-22(34)26(30,31)32/h9-12H,1-8H3.
What are the key properties of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate?
[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 550.56 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfanyl-5-methylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91745989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).