bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate

C57H96O6S2 — CID 87696754

About bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate

bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (PubChem CID 87696754) has the molecular formula C57H96O6S2 and a molecular weight of 941.52 g/mol. Its IUPAC name is bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

• Compound Name: bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
• PubChem CID: 87696754
• Molecular Formula: C57H96O6S2
• Molecular Weight: 941.52 g/mol
• Exact Mass: 940.66
• IUPAC Name: bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
• SMILES: CCCCCCCCCCC(C)(S)OC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OC(C)(S)CCCCCCCCCC
• InChI: InChI=1S/C57H96O6S2/c1-17-19-21-23-25-27-29-31-33-55(15,64)62-49(60)57(50(61)63-56(16,65)34-32-30-28-26-24-22-20-18-2,39-41-35-43(51(3,4)5)47(58)44(36-41)52(6,7)8)40-42-37-45(53(9,10)11)48(59)46(38-42)54(12,13)14/h35-38,58-59,64-65H,17-34,39-40H2,1-16H3
• InChIKey: LEDQDUCBJHYQCK-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 93.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.52
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?

The IUPAC name of bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (CID 87696754) is bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.

What is the SMILES notation for bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?

The canonical SMILES for bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is CCCCCCCCCCC(C)(S)OC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OC(C)(S)CCCCCCCCCC.

What is the InChIKey of bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?

The InChIKey is LEDQDUCBJHYQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H96O6S2/c1-17-19-21-23-25-27-29-31-33-55(15,64)62-49(60)57(50(61)63-56(16,65)34-32-30-28-26-24-22-20-18-2,39-41-35-43(51(3,4)5)47(58)44(36-41)52(6,7)8)40-42-37-45(53(9,10)11)48(59)46(38-42)54(12,13)14/h35-38,58-59,64-65H,17-34,39-40H2,1-16H3.

What are the key properties of bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?

bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 941.52 g/mol, XLogP of 16.50, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 87696754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).