2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid

C33H52O4S2 — CID 87857169

About 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid

2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid (PubChem CID 87857169) has the molecular formula C33H52O4S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid
• PubChem CID: 87857169
• Molecular Formula: C33H52O4S2
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.33
• IUPAC Name: 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid
• SMILES: CCS(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H52O4S2/c1-15-39(14,38-21-16-23(30(2,3)4)28(36)24(17-21)31(5,6)7)22-18-25(32(8,9)10)29(37-20-27(34)35)26(19-22)33(11,12)13/h16-19,36H,15,20H2,1-14H3,(H,34,35)
• InChIKey: VWOSJDRZBYYKAM-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid (CID 87857169) is 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid is CCS(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid?

The InChIKey is VWOSJDRZBYYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4S2/c1-15-39(14,38-21-16-23(30(2,3)4)28(36)24(17-21)31(5,6)7)22-18-25(32(8,9)10)29(37-20-27(34)35)26(19-22)33(11,12)13/h16-19,36H,15,20H2,1-14H3,(H,34,35).

What are the key properties of 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid?

2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid has a molecular weight of 576.91 g/mol, XLogP of 9.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-ethyl-methyl-λ4-sulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 87857169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).