2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate

C18H16F2O4S2 — CID 101240856

IUPAC2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
SMILESO=C(OCCSSCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H16F2O4S2/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-26-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12H2
InChIKeyYBUBRPNOYGYOCT-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.36
Rot. Bonds9

About 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate

2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate (PubChem CID 101240856) has the molecular formula C18H16F2O4S2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
PubChem CID101240856
Molecular FormulaC18H16F2O4S2
Molecular Weight398.45 g/mol
Exact Mass398.05
IUPAC Name2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
SMILESO=C(OCCSSCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H16F2O4S2/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-26-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12H2
InChIKeyYBUBRPNOYGYOCT-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 4-fluorobenzoate
CID 78790536
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
CID 155017111
4-methylpentyl 4-fluorobenzoate
CID 579315
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2-(butyldisulfanyl)ethyl benzoate
CID 101248651
carbonochloridoyloxymethyl 4-fluorobenzoate
CID 86098984
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate (CID 101240856) is 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate is O=C(OCCSSCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate?
The InChIKey is YBUBRPNOYGYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4S2/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-26-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12H2.
What are the key properties of 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate?
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate has a molecular weight of 398.45 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 101240856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).