ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate

C18H15ClF3NO7S — CID 70577757

IUPACethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
SMILESCCOC(=O)C(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C18H15ClF3NO7S/c1-3-28-16(24)17(31(2)27)30-15-9-11(5-6-13(15)23(25)26)29-14-7-4-10(8-12(14)19)18(20,21)22/h4-9,17H,3H2,1-2H3
InChIKeyQWGJXGHYVPGJNY-UHFFFAOYSA-N
MW481.83 g/mol
LogP4.71
Rot. Bonds8

About ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate (PubChem CID 70577757) has the molecular formula C18H15ClF3NO7S and a molecular weight of 481.83 g/mol. Its IUPAC name is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
PubChem CID70577757
Molecular FormulaC18H15ClF3NO7S
Molecular Weight481.83 g/mol
Exact Mass481.02
IUPAC Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
SMILESCCOC(=O)C(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C18H15ClF3NO7S/c1-3-28-16(24)17(31(2)27)30-15-9-11(5-6-13(15)23(25)26)29-14-7-4-10(8-12(14)19)18(20,21)22/h4-9,17H,3H2,1-2H3
InChIKeyQWGJXGHYVPGJNY-UHFFFAOYSA-N
XLogP4.71
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.83
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70404604
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
CID 21281522
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
CID 70404968
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate?
The IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate (CID 70577757) is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate.
What is the SMILES notation for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate?
The canonical SMILES for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate is CCOC(=O)C(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(C)=O.
What is the InChIKey of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate?
The InChIKey is QWGJXGHYVPGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO7S/c1-3-28-16(24)17(31(2)27)30-15-9-11(5-6-13(15)23(25)26)29-14-7-4-10(8-12(14)19)18(20,21)22/h4-9,17H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate?
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate has a molecular weight of 481.83 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate is sourced from PubChem (CID 70577757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).