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

C34H52O4S2 — CID 11273322

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

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid (PubChem CID 11273322) has the molecular formula C34H52O4S2 and a molecular weight of 588.92 g/mol. Its IUPAC name is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
• PubChem CID: 11273322
• Molecular Formula: C34H52O4S2
• Molecular Weight: 588.92 g/mol
• Exact Mass: 588.33
• IUPAC Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H52O4S2/c1-30(2,3)23-17-21(18-24(28(23)37)31(4,5)6)39-34(13,14)40-22-19-25(32(7,8)9)29(38-16-15-27(35)36)26(20-22)33(10,11)12/h17-20,37H,15-16H2,1-14H3,(H,35,36)
• InChIKey: MWLVIHDMPSXSIR-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid?

The IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid (CID 11273322) is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid?

The InChIKey is MWLVIHDMPSXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4S2/c1-30(2,3)23-17-21(18-24(28(23)37)31(4,5)6)39-34(13,14)40-22-19-25(32(7,8)9)29(38-16-15-27(35)36)26(20-22)33(10,11)12/h17-20,37H,15-16H2,1-14H3,(H,35,36).

What are the key properties of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid?

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid has a molecular weight of 588.92 g/mol, XLogP of 10.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 11273322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).