2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid

C26H36O5S — CID 19956264

IUPAC2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C26H36O5S/c1-24(2,3)20-15-19(16-21(22(20)27)25(4,5)6)32-14-13-30-17-9-11-18(12-10-17)31-26(7,8)23(28)29/h9-12,15-16,27H,13-14H2,1-8H3,(H,28,29)
InChIKeyRFGXFZNIDQWGTD-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.40
Rot. Bonds8

About 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 19956264) has the molecular formula C26H36O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID19956264
Molecular FormulaC26H36O5S
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C26H36O5S/c1-24(2,3)20-15-19(16-21(22(20)27)25(4,5)6)32-14-13-30-17-9-11-18(12-10-17)31-26(7,8)23(28)29/h9-12,15-16,27H,13-14H2,1-8H3,(H,28,29)
InChIKeyRFGXFZNIDQWGTD-UHFFFAOYSA-N
XLogP6.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid (CID 19956264) is 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is RFGXFZNIDQWGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5S/c1-24(2,3)20-15-19(16-21(22(20)27)25(4,5)6)32-14-13-30-17-9-11-18(12-10-17)31-26(7,8)23(28)29/h9-12,15-16,27H,13-14H2,1-8H3,(H,28,29).
What are the key properties of 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 460.64 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 19956264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).