methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate

C40H62O6S2 — CID 102033956

IUPACmethyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C40H62O6S2/c1-43-39(41)35-23-27-37(28-24-35)45-31-19-15-11-7-3-5-9-13-17-21-33-47-48-34-22-18-14-10-6-4-8-12-16-20-32-46-38-29-25-36(26-30-38)40(42)44-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyVFXYKPYWBPCNFB-UHFFFAOYSA-N
MW703.06 g/mol
LogP11.90
Rot. Bonds31

About methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate

methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate (PubChem CID 102033956) has the molecular formula C40H62O6S2 and a molecular weight of 703.06 g/mol. Its IUPAC name is methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
PubChem CID102033956
Molecular FormulaC40H62O6S2
Molecular Weight703.06 g/mol
Exact Mass702.40
IUPAC Namemethyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C40H62O6S2/c1-43-39(41)35-23-27-37(28-24-35)45-31-19-15-11-7-3-5-9-13-17-21-33-47-48-34-22-18-14-10-6-4-8-12-16-20-32-46-38-29-25-36(26-30-38)40(42)44-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyVFXYKPYWBPCNFB-UHFFFAOYSA-N
XLogP11.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.06
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate with MolForge

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Related Compounds

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methyl 4-(5-octoxy-5-oxopentoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate?
The IUPAC name of methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate (CID 102033956) is methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate.
What is the SMILES notation for methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate?
The canonical SMILES for methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate is COC(=O)c1ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate?
The InChIKey is VFXYKPYWBPCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O6S2/c1-43-39(41)35-23-27-37(28-24-35)45-31-19-15-11-7-3-5-9-13-17-21-33-47-48-34-22-18-14-10-6-4-8-12-16-20-32-46-38-29-25-36(26-30-38)40(42)44-2/h23-30H,3-22,31-34H2,1-2H3.
What are the key properties of methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate?
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate has a molecular weight of 703.06 g/mol, XLogP of 11.90, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate is sourced from PubChem (CID 102033956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).