tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

C100H120ClF15O22S4 — CID 157350483

IUPACtris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC.C.C.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3O3S.C20H23F3O3S.C19H21F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2.3CH4/c1-4-11-26-20-10-9-19(12-15(20)2)28-14-18(25-3)13-27-17-7-5-16(6-8-17)21(22,23)24;1-3-10-25-19-9-8-18(11-14(19)2)27-13-16(24)12-26-17-6-4-15(5-7-17)20(21,22)23;1-13-10-17(8-9-18(13)24-3)26-12-16(23-2)11-25-15-6-4-14(5-7-15)19(20,21)22;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;1-7-5-9(13)3-4-10(7)12-6-8(2)11;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3;3*2-1-3;;;/h5-10,12,18H,4,11,13-14H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;4-10,16H,11-12H2,1-3H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;;3*1H4
InChIKeyBHLWOJXVHPGWEJ-UHFFFAOYSA-N
MW2122.73 g/mol
LogP25.26
Rot. Bonds34

About tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (PubChem CID 157350483) has the molecular formula C100H120ClF15O22S4 and a molecular weight of 2122.73 g/mol. Its IUPAC name is tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Nametris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
PubChem CID157350483
Molecular FormulaC100H120ClF15O22S4
Molecular Weight2122.73 g/mol
Exact Mass2120.66
IUPAC Nametris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC.C.C.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3O3S.C20H23F3O3S.C19H21F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2.3CH4/c1-4-11-26-20-10-9-19(12-15(20)2)28-14-18(25-3)13-27-17-7-5-16(6-8-17)21(22,23)24;1-3-10-25-19-9-8-18(11-14(19)2)27-13-16(24)12-26-17-6-4-15(5-7-17)20(21,22)23;1-13-10-17(8-9-18(13)24-3)26-12-16(23-2)11-25-15-6-4-14(5-7-15)19(20,21)22;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;1-7-5-9(13)3-4-10(7)12-6-8(2)11;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3;3*2-1-3;;;/h5-10,12,18H,4,11,13-14H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;4-10,16H,11-12H2,1-3H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;;3*1H4
InChIKeyBHLWOJXVHPGWEJ-UHFFFAOYSA-N
XLogP25.26
TPSA286.54 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.73
LogP ≤ 525.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;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 tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The IUPAC name of tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (CID 157350483) is tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The canonical SMILES for tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is C.C.C.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OC)cc1C.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The InChIKey is BHLWOJXVHPGWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O3S.C20H23F3O3S.C19H21F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2.3CH4/c1-4-11-26-20-10-9-19(12-15(20)2)28-14-18(25-3)13-27-17-7-5-16(6-8-17)21(22,23)24;1-3-10-25-19-9-8-18(11-14(19)2)27-13-16(24)12-26-17-6-4-15(5-7-17)20(21,22)23;1-13-10-17(8-9-18(13)24-3)26-12-16(23-2)11-25-15-6-4-14(5-7-15)19(20,21)22;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;1-7-5-9(13)3-4-10(7)12-6-8(2)11;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3;3*2-1-3;;;/h5-10,12,18H,4,11,13-14H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;4-10,16H,11-12H2,1-3H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;;3*1H4.
What are the key properties of tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane has a molecular weight of 2122.73 g/mol, XLogP of 25.26, 34 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);2-(chloromethyl)oxirane;methane;1-methoxy-4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-[2-methoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 157350483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).