sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane

C38H59NaO2S2 — CID 142219447

About sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane

sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane (PubChem CID 142219447) has the molecular formula C38H59NaO2S2 and a molecular weight of 635.01 g/mol. Its IUPAC name is sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane.

Molecular Properties

• Compound Name: sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane
• PubChem CID: 142219447
• Molecular Formula: C38H59NaO2S2
• Molecular Weight: 635.01 g/mol
• Exact Mass: 634.39
• IUPAC Name: sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane
• SMILES: C=C(CCCCS(=C)[O-])Oc1c(C(C)(C)C)cc(SC(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C(C)(C)C.[Na+]
• InChI: InChI=1S/C38H59O2S2.Na/c1-26(18-16-17-19-42(15)39)40-34-32(37(9,10)11)24-31(25-33(34)38(12,13)14)41-27(2)20-28-21-29(35(3,4)5)23-30(22-28)36(6,7)8;/h21-25,27H,1,15-20H2,2-14H3;/q-1;+1
• InChIKey: QTIPQENVZFEGJS-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 32.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.01
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane?

The IUPAC name of sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane (CID 142219447) is sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane.

What is the SMILES notation for sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane?

The canonical SMILES for sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane is C=C(CCCCS(=C)[O-])Oc1c(C(C)(C)C)cc(SC(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C(C)(C)C.[Na+].

What is the InChIKey of sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane?

The InChIKey is QTIPQENVZFEGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59O2S2.Na/c1-26(18-16-17-19-42(15)39)40-34-32(37(9,10)11)24-31(25-33(34)38(12,13)14)41-27(2)20-28-21-29(35(3,4)5)23-30(22-28)36(6,7)8;/h21-25,27H,1,15-20H2,2-14H3;/q-1;+1.

What are the key properties of sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane?

sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane has a molecular weight of 635.01 g/mol, XLogP of 8.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane is sourced from PubChem (CID 142219447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).