bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate

C62H72O4S4 — CID 122232349

IUPACbis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate
SMILESO=C(CCCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1
InChIInChI=1S/C62H72O4S4/c63-61(65-55-43-51(47-67-57-31-21-17-22-32-57)41-52(44-55)48-68-58-33-23-18-24-34-58)39-29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-40-62(64)66-56-45-53(49-69-59-35-25-19-26-36-59)42-54(46-56)50-70-60-37-27-20-28-38-60/h1-2,17-28,31-38,41-46H,3-16,29-30,39-40,47-50H2/b2-1+
InChIKeySRDWBVBFAPKAAH-OWOJBTEDSA-N
MW1009.52 g/mol
LogP18.94
Rot. Bonds34

About bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate

bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate (PubChem CID 122232349) has the molecular formula C62H72O4S4 and a molecular weight of 1009.52 g/mol. Its IUPAC name is bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate.

Molecular Properties

Compound Namebis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate
PubChem CID122232349
Molecular FormulaC62H72O4S4
Molecular Weight1009.52 g/mol
Exact Mass1008.43
IUPAC Namebis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate
SMILESO=C(CCCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1
InChIInChI=1S/C62H72O4S4/c63-61(65-55-43-51(47-67-57-31-21-17-22-32-57)41-52(44-55)48-68-58-33-23-18-24-34-58)39-29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-40-62(64)66-56-45-53(49-69-59-35-25-19-26-36-59)42-54(46-56)50-70-60-37-27-20-28-38-60/h1-2,17-28,31-38,41-46H,3-16,29-30,39-40,47-50H2/b2-1+
InChIKeySRDWBVBFAPKAAH-OWOJBTEDSA-N
XLogP18.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.52
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diphenyl nonanedioate
CID 18428919
[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate
CID 164788857
naphthalen-2-yl undec-10-enoate
CID 4206376
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
phenyl heptadec-3-enoate
CID 54292851
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(4-phenylsulfanylphenyl) octanoate
CID 173421356
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate?
The IUPAC name of bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate (CID 122232349) is bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate.
What is the SMILES notation for bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate?
The canonical SMILES for bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate is O=C(CCCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1)Oc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1.
What is the InChIKey of bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate?
The InChIKey is SRDWBVBFAPKAAH-OWOJBTEDSA-N. The full InChI is InChI=1S/C62H72O4S4/c63-61(65-55-43-51(47-67-57-31-21-17-22-32-57)41-52(44-55)48-68-58-33-23-18-24-34-58)39-29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-40-62(64)66-56-45-53(49-69-59-35-25-19-26-36-59)42-54(46-56)50-70-60-37-27-20-28-38-60/h1-2,17-28,31-38,41-46H,3-16,29-30,39-40,47-50H2/b2-1+.
What are the key properties of bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate?
bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate has a molecular weight of 1009.52 g/mol, XLogP of 18.94, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate is sourced from PubChem (CID 122232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).