2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol

C48H82O2S2 — CID 71319393

IUPAC2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)c(SSc2cc(CCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45(49)47(41-43)51-52-48-42-44(38-40-46(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-42,49-50H,3-36H2,1-2H3
InChIKeyWETPXNZFGNSUPV-UHFFFAOYSA-N
MW755.32 g/mol
LogP17.51
Rot. Bonds37

About 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol

2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol (PubChem CID 71319393) has the molecular formula C48H82O2S2 and a molecular weight of 755.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol.

Molecular Properties

Compound Name2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
PubChem CID71319393
Molecular FormulaC48H82O2S2
Molecular Weight755.32 g/mol
Exact Mass754.58
IUPAC Name2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)c(SSc2cc(CCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45(49)47(41-43)51-52-48-42-44(38-40-46(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-42,49-50H,3-36H2,1-2H3
InChIKeyWETPXNZFGNSUPV-UHFFFAOYSA-N
XLogP17.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.32
LogP ≤ 517.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-propan-2-ylphenol
CID 154277952
4-nonyl-2-pentylphenol
CID 86162849
2-methyl-4-octadecylphenol
CID 3022311
CID 175900742
CID 175900742
2-ethyl-4-heptylphenol
CID 58289223
2-[bromo(hydroxy)methyl]-4-octylphenol
CID 129073686
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
2-butyl-5-pentadecylphenol
CID 175271686
2-[(2-hydroxy-5-pentylphenyl)diazenyl]-4-pentylphenol
CID 177435074
2-iodo-5-pentadecylphenol
CID 11953466
2-ethyl-5-nonylphenol
CID 54394722
5-decyl-2-hydroxybenzonitrile
CID 21246706

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol?
The IUPAC name of 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol (CID 71319393) is 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol.
What is the SMILES notation for 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol?
The canonical SMILES for 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol is CCCCCCCCCCCCCCCCCCc1ccc(O)c(SSc2cc(CCCCCCCCCCCCCCCCCC)ccc2O)c1.
What is the InChIKey of 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol?
The InChIKey is WETPXNZFGNSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45(49)47(41-43)51-52-48-42-44(38-40-46(48)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-42,49-50H,3-36H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol?
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol has a molecular weight of 755.32 g/mol, XLogP of 17.51, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol is sourced from PubChem (CID 71319393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).