2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol

C74H102Cl2O4S8 — CID 159980249

IUPAC2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol
SMILESOc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Oc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cl)c2)cc1Cl
InChIInChI=1S/C44H58O2S4.C30H44Cl2O2S4/c45-43-25-23-39(35-41(43)33-37-17-7-5-8-18-37)21-15-29-47-27-11-1-3-13-31-49-50-32-14-4-2-12-28-48-30-16-22-40-24-26-44(46)42(36-40)34-38-19-9-6-10-20-38;31-27-23-25(13-15-29(27)33)11-9-19-35-17-5-1-3-7-21-37-38-22-8-4-2-6-18-36-20-10-12-26-14-16-30(34)28(32)24-26/h5-10,17-20,23-26,35-36,45-46H,1-4,11-16,21-22,27-34H2;13-16,23-24,33-34H,1-12,17-22H2
InChIKeyOFQZVNXNIGULHU-UHFFFAOYSA-N
MW1383.07 g/mol
LogP23.75
Rot. Bonds50

About 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol

2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol (PubChem CID 159980249) has the molecular formula C74H102Cl2O4S8 and a molecular weight of 1383.07 g/mol. Its IUPAC name is 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol.

Molecular Properties

Compound Name2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol
PubChem CID159980249
Molecular FormulaC74H102Cl2O4S8
Molecular Weight1383.07 g/mol
Exact Mass1380.49
IUPAC Name2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol
SMILESOc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Oc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cl)c2)cc1Cl
InChIInChI=1S/C44H58O2S4.C30H44Cl2O2S4/c45-43-25-23-39(35-41(43)33-37-17-7-5-8-18-37)21-15-29-47-27-11-1-3-13-31-49-50-32-14-4-2-12-28-48-30-16-22-40-24-26-44(46)42(36-40)34-38-19-9-6-10-20-38;31-27-23-25(13-15-29(27)33)11-9-19-35-17-5-1-3-7-21-37-38-22-8-4-2-6-18-36-20-10-12-26-14-16-30(34)28(32)24-26/h5-10,17-20,23-26,35-36,45-46H,1-4,11-16,21-22,27-34H2;13-16,23-24,33-34H,1-12,17-22H2
InChIKeyOFQZVNXNIGULHU-UHFFFAOYSA-N
XLogP23.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.07
LogP ≤ 523.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol?
The IUPAC name of 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol (CID 159980249) is 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol.
What is the SMILES notation for 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol?
The canonical SMILES for 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol is Oc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Oc1ccc(CCCSCCCCCCSSCCCCCCSCCCc2ccc(O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol?
The InChIKey is OFQZVNXNIGULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O2S4.C30H44Cl2O2S4/c45-43-25-23-39(35-41(43)33-37-17-7-5-8-18-37)21-15-29-47-27-11-1-3-13-31-49-50-32-14-4-2-12-28-48-30-16-22-40-24-26-44(46)42(36-40)34-38-19-9-6-10-20-38;31-27-23-25(13-15-29(27)33)11-9-19-35-17-5-1-3-7-21-37-38-22-8-4-2-6-18-36-20-10-12-26-14-16-30(34)28(32)24-26/h5-10,17-20,23-26,35-36,45-46H,1-4,11-16,21-22,27-34H2;13-16,23-24,33-34H,1-12,17-22H2.
What are the key properties of 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol?
2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol has a molecular weight of 1383.07 g/mol, XLogP of 23.75, 50 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[6-[6-[3-(3-benzyl-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol;2-chloro-4-[3-[6-[6-[3-(3-chloro-4-hydroxyphenyl)propylsulfanyl]hexyldisulfanyl]hexylsulfanyl]propyl]phenol is sourced from PubChem (CID 159980249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).