2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid

C35H52O6S — CID 90169511

About 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid

2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid (PubChem CID 90169511) has the molecular formula C35H52O6S and a molecular weight of 600.86 g/mol. Its IUPAC name is 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid.

Molecular Properties

• Compound Name: 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid
• PubChem CID: 90169511
• Molecular Formula: C35H52O6S
• Molecular Weight: 600.86 g/mol
• Exact Mass: 600.35
• IUPAC Name: 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid
• SMILES: CC(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)O
• InChI: InChI=1S/C35H52O6S/c1-20(42)41-30(40)35(29(38)39,18-21-14-23(31(2,3)4)27(36)24(15-21)32(5,6)7)19-22-16-25(33(8,9)10)28(37)26(17-22)34(11,12)13/h14-17,20,36-37,42H,18-19H2,1-13H3,(H,38,39)
• InChIKey: COFOWKMUKAKRKS-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 104.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.86
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid?

The IUPAC name of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid (CID 90169511) is 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid.

What is the SMILES notation for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid?

The canonical SMILES for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid is CC(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)O.

What is the InChIKey of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid?

The InChIKey is COFOWKMUKAKRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6S/c1-20(42)41-30(40)35(29(38)39,18-21-14-23(31(2,3)4)27(36)24(15-21)32(5,6)7)19-22-16-25(33(8,9)10)28(37)26(17-22)34(11,12)13/h14-17,20,36-37,42H,18-19H2,1-13H3,(H,38,39).

What are the key properties of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid?

2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid has a molecular weight of 600.86 g/mol, XLogP of 7.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid is sourced from PubChem (CID 90169511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).