[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate

C43H54O2S2 — CID 70387911

IUPAC[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
SMILESCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H54O2S2/c1-3-5-7-9-11-12-14-16-34-47-42-31-25-38(26-32-42)36-21-27-40(28-22-36)45-43(44)39-19-17-35(18-20-39)37-23-29-41(30-24-37)46-33-15-13-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3
InChIKeyHSDWODZXUKISCO-UHFFFAOYSA-N
MW667.04 g/mol
LogP13.93
Rot. Bonds22

About [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate

[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate (PubChem CID 70387911) has the molecular formula C43H54O2S2 and a molecular weight of 667.04 g/mol. Its IUPAC name is [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
PubChem CID70387911
Molecular FormulaC43H54O2S2
Molecular Weight667.04 g/mol
Exact Mass666.36
IUPAC Name[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
SMILESCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H54O2S2/c1-3-5-7-9-11-12-14-16-34-47-42-31-25-38(26-32-42)36-21-27-40(28-22-36)45-43(44)39-19-17-35(18-20-39)37-23-29-41(30-24-37)46-33-15-13-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3
InChIKeyHSDWODZXUKISCO-UHFFFAOYSA-N
XLogP13.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
CID 70386863
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
CID 70387481
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412

Frequently Asked Questions

What is the IUPAC name of [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate?
The IUPAC name of [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate (CID 70387911) is [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate.
What is the SMILES notation for [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate?
The canonical SMILES for [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate is CCCCCCCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate?
The InChIKey is HSDWODZXUKISCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O2S2/c1-3-5-7-9-11-12-14-16-34-47-42-31-25-38(26-32-42)36-21-27-40(28-22-36)45-43(44)39-19-17-35(18-20-39)37-23-29-41(30-24-37)46-33-15-13-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3.
What are the key properties of [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate?
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate has a molecular weight of 667.04 g/mol, XLogP of 13.93, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate is sourced from PubChem (CID 70387911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).