[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

C46H56F2O5S2 — CID 89023118

IUPAC[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C46H56F2O5S2/c1-26(49)52-38-19-16-27(31-18-17-28(47)21-37(31)48)20-32(38)41(51)53-40-35(44(8,9)10)24-30(25-36(40)45(11,12)13)55-46(14,15)54-29-22-33(42(2,3)4)39(50)34(23-29)43(5,6)7/h16-25,50H,1-15H3
InChIKeyCCNTWRAEXMXYNS-UHFFFAOYSA-N
MW791.08 g/mol
LogP13.29
Rot. Bonds8

About [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate

[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 89023118) has the molecular formula C46H56F2O5S2 and a molecular weight of 791.08 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
PubChem CID89023118
Molecular FormulaC46H56F2O5S2
Molecular Weight791.08 g/mol
Exact Mass790.35
IUPAC Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C46H56F2O5S2/c1-26(49)52-38-19-16-27(31-18-17-28(47)21-37(31)48)20-32(38)41(51)53-40-35(44(8,9)10)24-30(25-36(40)45(11,12)13)55-46(14,15)54-29-22-33(42(2,3)4)39(50)34(23-29)43(5,6)7/h16-25,50H,1-15H3
InChIKeyCCNTWRAEXMXYNS-UHFFFAOYSA-N
XLogP13.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The IUPAC name of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate (CID 89023118) is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The canonical SMILES for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
The InChIKey is CCNTWRAEXMXYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2O5S2/c1-26(49)52-38-19-16-27(31-18-17-28(47)21-37(31)48)20-32(38)41(51)53-40-35(44(8,9)10)24-30(25-36(40)45(11,12)13)55-46(14,15)54-29-22-33(42(2,3)4)39(50)34(23-29)43(5,6)7/h16-25,50H,1-15H3.
What are the key properties of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate?
[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 791.08 g/mol, XLogP of 13.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 89023118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).