(4-phenylsulfanylphenyl) octanoate

C20H24O2S — CID 173421356

IUPAC(4-phenylsulfanylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H24O2S/c1-2-3-4-5-9-12-20(21)22-17-13-15-19(16-14-17)23-18-10-7-6-8-11-18/h6-8,10-11,13-16H,2-5,9,12H2,1H3
InChIKeyAQPBIZUPDQQTGP-UHFFFAOYSA-N
MW328.48 g/mol
LogP6.10
Rot. Bonds9

About (4-phenylsulfanylphenyl) octanoate

(4-phenylsulfanylphenyl) octanoate (PubChem CID 173421356) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (4-phenylsulfanylphenyl) octanoate.

Molecular Properties

Compound Name(4-phenylsulfanylphenyl) octanoate
PubChem CID173421356
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(4-phenylsulfanylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H24O2S/c1-2-3-4-5-9-12-20(21)22-17-13-15-19(16-14-17)23-18-10-7-6-8-11-18/h6-8,10-11,13-16H,2-5,9,12H2,1H3
InChIKeyAQPBIZUPDQQTGP-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
(4-methylsulfanylphenyl) nonanoate
CID 130419793
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387

Frequently Asked Questions

What is the IUPAC name of (4-phenylsulfanylphenyl) octanoate?
The IUPAC name of (4-phenylsulfanylphenyl) octanoate (CID 173421356) is (4-phenylsulfanylphenyl) octanoate.
What is the SMILES notation for (4-phenylsulfanylphenyl) octanoate?
The canonical SMILES for (4-phenylsulfanylphenyl) octanoate is CCCCCCCC(=O)Oc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of (4-phenylsulfanylphenyl) octanoate?
The InChIKey is AQPBIZUPDQQTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-2-3-4-5-9-12-20(21)22-17-13-15-19(16-14-17)23-18-10-7-6-8-11-18/h6-8,10-11,13-16H,2-5,9,12H2,1H3.
What are the key properties of (4-phenylsulfanylphenyl) octanoate?
(4-phenylsulfanylphenyl) octanoate has a molecular weight of 328.48 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylsulfanylphenyl) octanoate is sourced from PubChem (CID 173421356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).