[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate

C26H16F2O4S — CID 2060863

IUPAC[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(Sc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H16F2O4S/c27-19-5-1-17(2-6-19)25(29)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-26(30)18-3-7-20(28)8-4-18/h1-16H
InChIKeyAJZZSMOGQFYFSG-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.55
Rot. Bonds6

About [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate

[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate (PubChem CID 2060863) has the molecular formula C26H16F2O4S and a molecular weight of 462.47 g/mol. Its IUPAC name is [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
PubChem CID2060863
Molecular FormulaC26H16F2O4S
Molecular Weight462.47 g/mol
Exact Mass462.07
IUPAC Name[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(Sc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H16F2O4S/c27-19-5-1-17(2-6-19)25(29)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-26(30)18-3-7-20(28)8-4-18/h1-16H
InChIKeyAJZZSMOGQFYFSG-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
thiophen-3-yl 4-fluorobenzoate
CID 70094612
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
CID 59273971
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate (CID 2060863) is [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate is O=C(Oc1ccc(Sc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate?
The InChIKey is AJZZSMOGQFYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2O4S/c27-19-5-1-17(2-6-19)25(29)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-26(30)18-3-7-20(28)8-4-18/h1-16H.
What are the key properties of [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate?
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate has a molecular weight of 462.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate is sourced from PubChem (CID 2060863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).