2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate

C21H24FNO6S2 — CID 55448611

IUPAC2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H24FNO6S2/c22-17-1-5-19(6-2-17)30-16-9-21(24)29-15-14-28-18-3-7-20(8-4-18)31(25,26)23-10-12-27-13-11-23/h1-8H,9-16H2
InChIKeyIQVGINZTHFKMLG-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.95
Rot. Bonds10

About 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate

2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 55448611) has the molecular formula C21H24FNO6S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID55448611
Molecular FormulaC21H24FNO6S2
Molecular Weight469.56 g/mol
Exact Mass469.10
IUPAC Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H24FNO6S2/c22-17-1-5-19(6-2-17)30-16-9-21(24)29-15-14-28-18-3-7-20(8-4-18)31(25,26)23-10-12-27-13-11-23/h1-8H,9-16H2
InChIKeyIQVGINZTHFKMLG-UHFFFAOYSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 55448611) is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(F)cc1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is IQVGINZTHFKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6S2/c22-17-1-5-19(6-2-17)30-16-9-21(24)29-15-14-28-18-3-7-20(8-4-18)31(25,26)23-10-12-27-13-11-23/h1-8H,9-16H2.
What are the key properties of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 469.56 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55448611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).