[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate

C46H58O5S2 — CID 59487899

IUPAC[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1C(=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/C46H58O5S2/c1-28-20-16-17-21-31(28)40(48)50-37-23-19-18-22-32(37)41(49)51-39-35(44(8,9)10)26-30(27-36(39)45(11,12)13)53-46(14,15)52-29-24-33(42(2,3)4)38(47)34(25-29)43(5,6)7/h16-27,47H,1-15H3
InChIKeyDLKPFWTYDCYMBP-UHFFFAOYSA-N
MW755.10 g/mol
LogP12.95
Rot. Bonds8

About [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate

[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate (PubChem CID 59487899) has the molecular formula C46H58O5S2 and a molecular weight of 755.10 g/mol. Its IUPAC name is [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate
PubChem CID59487899
Molecular FormulaC46H58O5S2
Molecular Weight755.10 g/mol
Exact Mass754.37
IUPAC Name[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1C(=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/C46H58O5S2/c1-28-20-16-17-21-31(28)40(48)50-37-23-19-18-22-32(37)41(49)51-39-35(44(8,9)10)26-30(27-36(39)45(11,12)13)53-46(14,15)52-29-24-33(42(2,3)4)38(47)34(25-29)43(5,6)7/h16-27,47H,1-15H3
InChIKeyDLKPFWTYDCYMBP-UHFFFAOYSA-N
XLogP12.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.10
LogP ≤ 512.95
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'}

Analyze [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate?
The IUPAC name of [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate (CID 59487899) is [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate.
What is the SMILES notation for [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate?
The canonical SMILES for [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccccc1C(=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-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate?
The InChIKey is DLKPFWTYDCYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O5S2/c1-28-20-16-17-21-31(28)40(48)50-37-23-19-18-22-32(37)41(49)51-39-35(44(8,9)10)26-30(27-36(39)45(11,12)13)53-46(14,15)52-29-24-33(42(2,3)4)38(47)34(25-29)43(5,6)7/h16-27,47H,1-15H3.
What are the key properties of [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate?
[2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate has a molecular weight of 755.10 g/mol, XLogP of 12.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate is sourced from PubChem (CID 59487899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).