tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

C99H112ClF15O22S4 — CID 161274877

IUPACtris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCCOc1ccc(SC[C@H](O)COc2ccc(C(F)(F)F)cc2)cc1C.CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.ClC[C@@H]1CO1.FC(F)(F)c1ccc(OC[C@@H]2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3S.2C20H23F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2/c1-4-12-27-21-11-10-20(13-16(21)3)29-15-19(26-5-2)14-28-18-8-6-17(7-9-18)22(23,24)25;1-4-25-17(13-27-18-9-10-19(24-3)14(2)11-18)12-26-16-7-5-15(6-8-16)20(21,22)23;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;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/h6-11,13,19H,4-5,12,14-15H2,1-3H3;5-11,17H,4,12-13H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;/t19-;17-;16-;9-;;;;3-;;;/m1111...1.../s1
InChIKeyVEHNFJKCXHRLDD-ZDTTVBCWSA-N
MW2102.65 g/mol
LogP24.13
Rot. Bonds36

About tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane

tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (PubChem CID 161274877) has the molecular formula C99H112ClF15O22S4 and a molecular weight of 2102.65 g/mol. Its IUPAC name is tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Nametris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
PubChem CID161274877
Molecular FormulaC99H112ClF15O22S4
Molecular Weight2102.65 g/mol
Exact Mass2100.60
IUPAC Nametris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESC1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCCOc1ccc(SC[C@H](O)COc2ccc(C(F)(F)F)cc2)cc1C.CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.ClC[C@@H]1CO1.FC(F)(F)c1ccc(OC[C@@H]2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3S.2C20H23F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2/c1-4-12-27-21-11-10-20(13-16(21)3)29-15-19(26-5-2)14-28-18-8-6-17(7-9-18)22(23,24)25;1-4-25-17(13-27-18-9-10-19(24-3)14(2)11-18)12-26-16-7-5-15(6-8-16)20(21,22)23;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;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/h6-11,13,19H,4-5,12,14-15H2,1-3H3;5-11,17H,4,12-13H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;/t19-;17-;16-;9-;;;;3-;;;/m1111...1.../s1
InChIKeyVEHNFJKCXHRLDD-ZDTTVBCWSA-N
XLogP24.13
TPSA286.54 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.65
LogP ≤ 524.13
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);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The IUPAC name of tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane (CID 161274877) is tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The canonical SMILES for tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCOc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCCOc1ccc(SC[C@H](O)COc2ccc(C(F)(F)F)cc2)cc1C.CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.ClC[C@@H]1CO1.FC(F)(F)c1ccc(OC[C@@H]2CO2)cc1.O=C=O.O=C=O.O=C=O.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
The InChIKey is VEHNFJKCXHRLDD-ZDTTVBCWSA-N. The full InChI is InChI=1S/C22H27F3O3S.2C20H23F3O3S.C10H9F3O2.C10H12O2S.C7H5F3O.C4H8O.C3H5ClO.3CO2/c1-4-12-27-21-11-10-20(13-16(21)3)29-15-19(26-5-2)14-28-18-8-6-17(7-9-18)22(23,24)25;1-4-25-17(13-27-18-9-10-19(24-3)14(2)11-18)12-26-16-7-5-15(6-8-16)20(21,22)23;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;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/h6-11,13,19H,4-5,12,14-15H2,1-3H3;5-11,17H,4,12-13H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;1-4,9H,5-6H2;3-5,13H,6H2,1-2H3;1-4,11H;1-4H2;3H,1-2H2;;;/t19-;17-;16-;9-;;;;3-;;;/m1111...1.../s1.
What are the key properties of tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane?
tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane has a molecular weight of 2102.65 g/mol, XLogP of 24.13, 36 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-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;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 161274877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).