bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate

C60H74O8S2 — CID 101002932

IUPACbis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C60H74O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-44-65-51-32-28-47(29-33-51)59(63)69-55-40-36-53(37-41-55)67-57(61)49-26-25-27-50(46-49)58(62)68-54-38-42-56(43-39-54)70-60(64)48-30-34-52(35-31-48)66-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46H,3-24,44-45H2,1-2H3
InChIKeyVVAHTCXXOSOSDY-UHFFFAOYSA-N
MW987.38 g/mol
LogP17.37
Rot. Bonds34

About bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate

bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate (PubChem CID 101002932) has the molecular formula C60H74O8S2 and a molecular weight of 987.38 g/mol. Its IUPAC name is bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
PubChem CID101002932
Molecular FormulaC60H74O8S2
Molecular Weight987.38 g/mol
Exact Mass986.48
IUPAC Namebis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C60H74O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-44-65-51-32-28-47(29-33-51)59(63)69-55-40-36-53(37-41-55)67-57(61)49-26-25-27-50(46-49)58(62)68-54-38-42-56(43-39-54)70-60(64)48-30-34-52(35-31-48)66-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46H,3-24,44-45H2,1-2H3
InChIKeyVVAHTCXXOSOSDY-UHFFFAOYSA-N
XLogP17.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.38
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002937
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate (CID 101002932) is bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate is CCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is VVAHTCXXOSOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-44-65-51-32-28-47(29-33-51)59(63)69-55-40-36-53(37-41-55)67-57(61)49-26-25-27-50(46-49)58(62)68-54-38-42-56(43-39-54)70-60(64)48-30-34-52(35-31-48)66-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46H,3-24,44-45H2,1-2H3.
What are the key properties of bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 987.38 g/mol, XLogP of 17.37, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101002932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).