sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate

C36H55NaO6S2 — CID 142183270

About sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate

sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate (PubChem CID 142183270) has the molecular formula C36H55NaO6S2 and a molecular weight of 670.95 g/mol. Its IUPAC name is sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate.

Molecular Properties

• Compound Name: sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate
• PubChem CID: 142183270
• Molecular Formula: C36H55NaO6S2
• Molecular Weight: 670.95 g/mol
• Exact Mass: 670.33
• IUPAC Name: sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate
• SMILES: CC(C)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCOS(=O)(=O)[O-])c(C(C)(C)C)c1.[Na+]
• InChI: InChI=1S/C36H56O6S2.Na/c1-32(2,3)25-18-24(19-26(20-25)33(4,5)6)23-36(13,14)43-27-21-28(34(7,8)9)31(29(22-27)35(10,11)12)42-30(37)16-15-17-41-44(38,39)40;/h18-22H,15-17,23H2,1-14H3,(H,38,39,40);/q;+1/p-1
• InChIKey: KVLUZDZUVQBVIB-UHFFFAOYSA-M
• XLogP: 6.16
• TPSA: 92.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate?

The IUPAC name of sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate (CID 142183270) is sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate.

What is the SMILES notation for sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate?

The canonical SMILES for sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate is CC(C)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCOS(=O)(=O)[O-])c(C(C)(C)C)c1.[Na+].

What is the InChIKey of sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate?

The InChIKey is KVLUZDZUVQBVIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H56O6S2.Na/c1-32(2,3)25-18-24(19-26(20-25)33(4,5)6)23-36(13,14)43-27-21-28(34(7,8)9)31(29(22-27)35(10,11)12)42-30(37)16-15-17-41-44(38,39)40;/h18-22H,15-17,23H2,1-14H3,(H,38,39,40);/q;+1/p-1.

What are the key properties of sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate?

sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate has a molecular weight of 670.95 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate is sourced from PubChem (CID 142183270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).