2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

C98H110ClF15O23S4 — CID 157104008

IUPAC2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC1CCOC1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCOC(=O)COc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O5S.C21H23F3O5S.C20H21F3O5S.C11H14O3S.C10H9F3O2.C7H5F3O.C4H8O.C3H5ClO/c1-4-28-21(26)13-30-20-10-9-19(11-15(20)2)31-14-18(27-3)12-29-17-7-5-16(6-8-17)22(23,24)25;1-3-27-20(26)12-29-19-9-8-18(10-14(19)2)30-13-16(25)11-28-17-6-4-15(5-7-17)21(22,23)24;1-13-9-17(7-8-18(13)28-11-19(24)25)29-12-16(26-2)10-27-15-5-3-14(4-6-15)20(21,22)23;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3/h5-11,18H,4,12-14H2,1-3H3;4-10,16,25H,3,11-13H2,1-2H3;3-9,16H,10-12H2,1-2H3,(H,24,25);4-6,15H,3,7H2,1-2H3;1-4,9H,5-6H2;1-4,11H;1-4H2;3H,1-2H2
InChIKeyAGCCIAJLGIXVNA-UHFFFAOYSA-N
MW2104.63 g/mol
LogP22.83
Rot. Bonds39

About 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (PubChem CID 157104008) has the molecular formula C98H110ClF15O23S4 and a molecular weight of 2104.63 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
PubChem CID157104008
Molecular FormulaC98H110ClF15O23S4
Molecular Weight2104.63 g/mol
Exact Mass2102.58
IUPAC Name2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC1CCOC1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCOC(=O)COc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O5S.C21H23F3O5S.C20H21F3O5S.C11H14O3S.C10H9F3O2.C7H5F3O.C4H8O.C3H5ClO/c1-4-28-21(26)13-30-20-10-9-19(11-15(20)2)31-14-18(27-3)12-29-17-7-5-16(6-8-17)22(23,24)25;1-3-27-20(26)12-29-19-9-8-18(10-14(19)2)30-13-16(25)11-28-17-6-4-15(5-7-17)21(22,23)24;1-13-9-17(7-8-18(13)28-11-19(24)25)29-12-16(26-2)10-27-15-5-3-14(4-6-15)20(21,22)23;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3/h5-11,18H,4,12-14H2,1-3H3;4-10,16,25H,3,11-13H2,1-2H3;3-9,16H,10-12H2,1-2H3,(H,24,25);4-6,15H,3,7H2,1-2H3;1-4,9H,5-6H2;1-4,11H;1-4H2;3H,1-2H2
InChIKeyAGCCIAJLGIXVNA-UHFFFAOYSA-N
XLogP22.83
TPSA283.25 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.63
LogP ≤ 522.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (CID 157104008) is 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is C1CCOC1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCOC(=O)COc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The InChIKey is AGCCIAJLGIXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O5S.C21H23F3O5S.C20H21F3O5S.C11H14O3S.C10H9F3O2.C7H5F3O.C4H8O.C3H5ClO/c1-4-28-21(26)13-30-20-10-9-19(11-15(20)2)31-14-18(27-3)12-29-17-7-5-16(6-8-17)22(23,24)25;1-3-27-20(26)12-29-19-9-8-18(10-14(19)2)30-13-16(25)11-28-17-6-4-15(5-7-17)21(22,23)24;1-13-9-17(7-8-18(13)28-11-19(24)25)29-12-16(26-2)10-27-15-5-3-14(4-6-15)20(21,22)23;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3/h5-11,18H,4,12-14H2,1-3H3;4-10,16,25H,3,11-13H2,1-2H3;3-9,16H,10-12H2,1-2H3,(H,24,25);4-6,15H,3,7H2,1-2H3;1-4,9H,5-6H2;1-4,11H;1-4H2;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane has a molecular weight of 2104.63 g/mol, XLogP of 22.83, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;ethyl 2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;2-[4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 157104008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).