2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol

C84H154O2S — CID 21499299

IUPAC2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(O)c(Sc2cc(CCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCC)c2O)c1
InChIInChI=1S/C84H154O2S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-73-79(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(85)81(75-77)87-82-76-78(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-80(84(82)86)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,85-86H,5-72H2,1-4H3
InChIKeyLLOBNWPPIDGWPG-UHFFFAOYSA-N
MW1228.22 g/mol
LogP30.47
Rot. Bonds70

About 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol

2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol (PubChem CID 21499299) has the molecular formula C84H154O2S and a molecular weight of 1228.22 g/mol. Its IUPAC name is 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol.

Molecular Properties

Compound Name2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
PubChem CID21499299
Molecular FormulaC84H154O2S
Molecular Weight1228.22 g/mol
Exact Mass1227.17
IUPAC Name2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(O)c(Sc2cc(CCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCC)c2O)c1
InChIInChI=1S/C84H154O2S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-73-79(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(85)81(75-77)87-82-76-78(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-80(84(82)86)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,85-86H,5-72H2,1-4H3
InChIKeyLLOBNWPPIDGWPG-UHFFFAOYSA-N
XLogP30.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.22
LogP ≤ 530.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2,4,6-tris[10-(didecylamino)decyl]phenol
CID 150630687
5-hexylbenzene-1,2,3-triol
CID 54026211
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol?
The IUPAC name of 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol (CID 21499299) is 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol.
What is the SMILES notation for 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol?
The canonical SMILES for 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol is CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(O)c(Sc2cc(CCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCC)c2O)c1.
What is the InChIKey of 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol?
The InChIKey is LLOBNWPPIDGWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H154O2S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-73-79(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(85)81(75-77)87-82-76-78(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-80(84(82)86)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,85-86H,5-72H2,1-4H3.
What are the key properties of 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol?
2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol has a molecular weight of 1228.22 g/mol, XLogP of 30.47, 70 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol is sourced from PubChem (CID 21499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).