[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate

C28H38O4S — CID 4080798

IUPAC[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(Sc2ccc(OC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4S/c1-3-5-7-9-11-13-27(29)31-23-15-19-25(20-16-23)33-26-21-17-24(18-22-26)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyYZHWXVWNIXXTTO-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.37
Rot. Bonds16

About [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate

[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate (PubChem CID 4080798) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate.

Molecular Properties

Compound Name[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
PubChem CID4080798
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(Sc2ccc(OC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4S/c1-3-5-7-9-11-13-27(29)31-23-15-19-25(20-16-23)33-26-21-17-24(18-22-26)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyYZHWXVWNIXXTTO-UHFFFAOYSA-N
XLogP8.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylsulfanylphenyl) octanoate
CID 173421356
(4-methylsulfanylphenyl) nonanoate
CID 130419793
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate?
The IUPAC name of [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate (CID 4080798) is [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate.
What is the SMILES notation for [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate?
The canonical SMILES for [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate is CCCCCCCC(=O)Oc1ccc(Sc2ccc(OC(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate?
The InChIKey is YZHWXVWNIXXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S/c1-3-5-7-9-11-13-27(29)31-23-15-19-25(20-16-23)33-26-21-17-24(18-22-26)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.
What are the key properties of [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate?
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate has a molecular weight of 470.68 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate is sourced from PubChem (CID 4080798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).