ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate

C110H109ClF18O21S3 — CID 157248058

IUPACethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate
SMILESC=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.CC(CO)Oc1ccc(C(F)(F)F)cc1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(C)Oc2ccc(C(F)(F)F)cc2)cc1C.Cc1cc(SCC(C)Oc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.O=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.O=C(Cl)COCc1ccccc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3O4S.C19H19F3O4S.C17H15F3O2.C16H13F3O3.C11H14O3S.C10H11F3O2.C9H9ClO2.C7H5F3O/c1-4-26-20(25)12-27-19-10-9-18(11-14(19)2)29-13-15(3)28-17-7-5-16(6-8-17)21(22,23)24;1-12-9-16(7-8-17(12)25-10-18(23)24)27-11-13(2)26-15-5-3-14(4-6-15)19(20,21)22;1-13(11-21-12-14-5-3-2-4-6-14)22-16-9-7-15(8-10-16)17(18,19)20;17-16(18,19)13-6-8-14(9-7-13)22-15(20)11-21-10-12-4-2-1-3-5-12;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9,10)5-1-3-6(11)4-2-5/h5-11,15H,4,12-13H2,1-3H3;3-9,13H,10-11H2,1-2H3,(H,23,24);2-10H,1,11-12H2;1-9H,10-11H2;4-6,15H,3,7H2,1-2H3;2-5,7,14H,6H2,1H3;1-5H,6-7H2;1-4,11H
InChIKeyAWACDISMYJZTAT-UHFFFAOYSA-N
MW2240.68 g/mol
LogP28.26
Rot. Bonds39

About ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate

ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate (PubChem CID 157248058) has the molecular formula C110H109ClF18O21S3 and a molecular weight of 2240.68 g/mol. Its IUPAC name is ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate
PubChem CID157248058
Molecular FormulaC110H109ClF18O21S3
Molecular Weight2240.68 g/mol
Exact Mass2238.60
IUPAC Nameethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate
SMILESC=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.CC(CO)Oc1ccc(C(F)(F)F)cc1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(C)Oc2ccc(C(F)(F)F)cc2)cc1C.Cc1cc(SCC(C)Oc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.O=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.O=C(Cl)COCc1ccccc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3O4S.C19H19F3O4S.C17H15F3O2.C16H13F3O3.C11H14O3S.C10H11F3O2.C9H9ClO2.C7H5F3O/c1-4-26-20(25)12-27-19-10-9-18(11-14(19)2)29-13-15(3)28-17-7-5-16(6-8-17)21(22,23)24;1-12-9-16(7-8-17(12)25-10-18(23)24)27-11-13(2)26-15-5-3-14(4-6-15)19(20,21)22;1-13(11-21-12-14-5-3-2-4-6-14)22-16-9-7-15(8-10-16)17(18,19)20;17-16(18,19)13-6-8-14(9-7-13)22-15(20)11-21-10-12-4-2-1-3-5-12;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9,10)5-1-3-6(11)4-2-5/h5-11,15H,4,12-13H2,1-3H3;3-9,13H,10-11H2,1-2H3,(H,23,24);2-10H,1,11-12H2;1-9H,10-11H2;4-6,15H,3,7H2,1-2H3;2-5,7,14H,6H2,1H3;1-5H,6-7H2;1-4,11H
InChIKeyAWACDISMYJZTAT-UHFFFAOYSA-N
XLogP28.26
TPSA266.03 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.68
LogP ≤ 528.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate?
The IUPAC name of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate (CID 157248058) is ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate.
What is the SMILES notation for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate?
The canonical SMILES for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate is C=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.CC(CO)Oc1ccc(C(F)(F)F)cc1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(C)Oc2ccc(C(F)(F)F)cc2)cc1C.Cc1cc(SCC(C)Oc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.O=C(COCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.O=C(Cl)COCc1ccccc1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate?
The InChIKey is AWACDISMYJZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S.C19H19F3O4S.C17H15F3O2.C16H13F3O3.C11H14O3S.C10H11F3O2.C9H9ClO2.C7H5F3O/c1-4-26-20(25)12-27-19-10-9-18(11-14(19)2)29-13-15(3)28-17-7-5-16(6-8-17)21(22,23)24;1-12-9-16(7-8-17(12)25-10-18(23)24)27-11-13(2)26-15-5-3-14(4-6-15)19(20,21)22;1-13(11-21-12-14-5-3-2-4-6-14)22-16-9-7-15(8-10-16)17(18,19)20;17-16(18,19)13-6-8-14(9-7-13)22-15(20)11-21-10-12-4-2-1-3-5-12;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9,10)5-1-3-6(11)4-2-5/h5-11,15H,4,12-13H2,1-3H3;3-9,13H,10-11H2,1-2H3,(H,23,24);2-10H,1,11-12H2;1-9H,10-11H2;4-6,15H,3,7H2,1-2H3;2-5,7,14H,6H2,1H3;1-5H,6-7H2;1-4,11H.
What are the key properties of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate?
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate has a molecular weight of 2240.68 g/mol, XLogP of 28.26, 39 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetate;2-[2-methyl-4-[2-[4-(trifluoromethyl)phenoxy]propylsulfanyl]phenoxy]acetic acid;2-phenylmethoxyacetyl chloride;1-(3-phenylmethoxyprop-1-en-2-yloxy)-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]propan-1-ol;[4-(trifluoromethyl)phenyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 157248058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).