[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate

C21H15ClF3NO5S — CID 91383312

IUPAC[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2ccc(S(=O)(=O)Cc3ccccn3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3NO5S/c1-13(27)30-16-8-14(21(23,24)25)9-17(10-16)31-20-6-5-18(11-19(20)22)32(28,29)12-15-4-2-3-7-26-15/h2-11H,12H2,1H3
InChIKeyOKNHPGQPVSAQMP-UHFFFAOYSA-N
MW485.87 g/mol
LogP5.45
Rot. Bonds6

About [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate

[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate (PubChem CID 91383312) has the molecular formula C21H15ClF3NO5S and a molecular weight of 485.87 g/mol. Its IUPAC name is [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
PubChem CID91383312
Molecular FormulaC21H15ClF3NO5S
Molecular Weight485.87 g/mol
Exact Mass485.03
IUPAC Name[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2ccc(S(=O)(=O)Cc3ccccn3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3NO5S/c1-13(27)30-16-8-14(21(23,24)25)9-17(10-16)31-20-6-5-18(11-19(20)22)32(28,29)12-15-4-2-3-7-26-15/h2-11H,12H2,1H3
InChIKeyOKNHPGQPVSAQMP-UHFFFAOYSA-N
XLogP5.45
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
CID 69162625
[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium
CID 143485401
5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole
CID 69210124
[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate
CID 91354840
1-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]ethanone
CID 143311241
[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate
CID 90723689
2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 1090581
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107090630

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate (CID 91383312) is [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1cc(Oc2ccc(S(=O)(=O)Cc3ccccn3)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate?
The InChIKey is OKNHPGQPVSAQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO5S/c1-13(27)30-16-8-14(21(23,24)25)9-17(10-16)31-20-6-5-18(11-19(20)22)32(28,29)12-15-4-2-3-7-26-15/h2-11H,12H2,1H3.
What are the key properties of [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate?
[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate has a molecular weight of 485.87 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 91383312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).