2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol

C82H114O13S4 — CID 159364260

About 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol

2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol (PubChem CID 159364260) has the molecular formula C82H114O13S4 and a molecular weight of 1436.07 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol.

Molecular Properties

• Compound Name: 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol
• PubChem CID: 159364260
• Molecular Formula: C82H114O13S4
• Molecular Weight: 1436.07 g/mol
• Exact Mass: 1434.71
• IUPAC Name: 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol
• SMILES: CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)OCCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1
• InChI: InChI=1S/C41H56O6S2.C32H50O3S2.C9H8O4/c1-25(42)47-33-18-16-15-17-28(33)36(45)46-20-19-40(11,12)32-24-27(23-31(35(32)44)39(8,9)10)49-41(13,14)48-26-21-29(37(2,3)4)34(43)30(22-26)38(5,6)7;1-28(2,3)22-16-20(17-23(26(22)34)29(4,5)6)36-32(12,13)37-21-18-24(30(7,8)9)27(35)25(19-21)31(10,11)14-15-33;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h15-18,21-24,43-44H,19-20H2,1-14H3;16-19,33-35H,14-15H2,1-13H3;2-5H,1H3,(H,11,12)
• InChIKey: LIXRVBHJCOAPFI-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.07
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The IUPAC name of 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol (CID 159364260) is 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol.

What is the SMILES notation for 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The canonical SMILES for 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol is CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)OCCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1.

What is the InChIKey of 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The InChIKey is LIXRVBHJCOAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O6S2.C32H50O3S2.C9H8O4/c1-25(42)47-33-18-16-15-17-28(33)36(45)46-20-19-40(11,12)32-24-27(23-31(35(32)44)39(8,9)10)49-41(13,14)48-26-21-29(37(2,3)4)34(43)30(22-26)38(5,6)7;1-28(2,3)22-16-20(17-23(26(22)34)29(4,5)6)36-32(12,13)37-21-18-24(30(7,8)9)27(35)25(19-21)31(10,11)14-15-33;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h15-18,21-24,43-44H,19-20H2,1-14H3;16-19,33-35H,14-15H2,1-13H3;2-5H,1H3,(H,11,12).

What are the key properties of 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol has a molecular weight of 1436.07 g/mol, XLogP of 21.64, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol is sourced from PubChem (CID 159364260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).