dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol

C104H132Cl5Cs2F9O23S4 — CID 157230266

IUPACdicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol
SMILESCC(=O)COc1ccc(S)cc1C.CC(C)=C(CCl)CCl.CC(C)=C(CO)CO.CCCOc1ccc(SCC(CCl)=C(C)C)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.CCOC(=O)C(CC)=C(C)C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.ClCCl.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].Oc1ccc(C(F)(F)F)cc1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H27F3O2S.C21H23F3O2S.C16H23ClOS.C10H12O2S.C9H16O2.C7H5F3O.C6H10Cl2.C6H12O2.CH2Cl2.CH2O3.4CO2.2Cs.H/c1-5-12-27-22-11-10-21(13-17(22)4)29-15-18(16(2)3)14-28-20-8-6-19(7-9-20)23(24,25)26;1-14(2)16(13-27-19-9-10-20(25-4)15(3)11-19)12-26-18-7-5-17(6-8-18)21(22,23)24;1-5-8-18-16-7-6-15(9-13(16)4)19-11-14(10-17)12(2)3;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-5-8(7(3)4)9(10)11-6-2;8-7(9,10)5-1-3-6(11)4-2-5;2*1-5(2)6(3-7)4-8;2-1-3;2-1-4-3;4*2-1-3;;;/h6-11,13H,5,12,14-15H2,1-4H3;5-11H,12-13H2,1-4H3;6-7,9H,5,8,10-11H2,1-4H3;3-5,13H,6H2,1-2H3;5-6H2,1-4H3;1-4,11H;3-4H2,1-2H3;7-8H,3-4H2,1-2H3;1H2;1,3H;;;;;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1
InChIKeyLHDADTHSKWIPPB-UHFFFAOYSA-M
MW2492.50 g/mol
LogP21.00
Rot. Bonds34

About dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol

dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol (PubChem CID 157230266) has the molecular formula C104H132Cl5Cs2F9O23S4 and a molecular weight of 2492.50 g/mol. Its IUPAC name is dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Namedicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol
PubChem CID157230266
Molecular FormulaC104H132Cl5Cs2F9O23S4
Molecular Weight2492.50 g/mol
Exact Mass2488.45
IUPAC Namedicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol
SMILESCC(=O)COc1ccc(S)cc1C.CC(C)=C(CCl)CCl.CC(C)=C(CO)CO.CCCOc1ccc(SCC(CCl)=C(C)C)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.CCOC(=O)C(CC)=C(C)C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.ClCCl.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].Oc1ccc(C(F)(F)F)cc1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H27F3O2S.C21H23F3O2S.C16H23ClOS.C10H12O2S.C9H16O2.C7H5F3O.C6H10Cl2.C6H12O2.CH2Cl2.CH2O3.4CO2.2Cs.H/c1-5-12-27-22-11-10-21(13-17(22)4)29-15-18(16(2)3)14-28-20-8-6-19(7-9-20)23(24,25)26;1-14(2)16(13-27-19-9-10-20(25-4)15(3)11-19)12-26-18-7-5-17(6-8-18)21(22,23)24;1-5-8-18-16-7-6-15(9-13(16)4)19-11-14(10-17)12(2)3;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-5-8(7(3)4)9(10)11-6-2;8-7(9,10)5-1-3-6(11)4-2-5;2*1-5(2)6(3-7)4-8;2-1-3;2-1-4-3;4*2-1-3;;;/h6-11,13H,5,12,14-15H2,1-4H3;5-11H,12-13H2,1-4H3;6-7,9H,5,8,10-11H2,1-4H3;3-5,13H,6H2,1-2H3;5-6H2,1-4H3;1-4,11H;3-4H2,1-2H3;7-8H,3-4H2,1-2H3;1H2;1,3H;;;;;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1
InChIKeyLHDADTHSKWIPPB-UHFFFAOYSA-M
XLogP21.00
TPSA345.36 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002492.50
LogP ≤ 521.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol?
The IUPAC name of dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol (CID 157230266) is dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol.
What is the SMILES notation for dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol?
The canonical SMILES for dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol is CC(=O)COc1ccc(S)cc1C.CC(C)=C(CCl)CCl.CC(C)=C(CO)CO.CCCOc1ccc(SCC(CCl)=C(C)C)cc1C.CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.CCOC(=O)C(CC)=C(C)C.COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(C)C)cc1C.ClCCl.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].Oc1ccc(C(F)(F)F)cc1.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol?
The InChIKey is LHDADTHSKWIPPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27F3O2S.C21H23F3O2S.C16H23ClOS.C10H12O2S.C9H16O2.C7H5F3O.C6H10Cl2.C6H12O2.CH2Cl2.CH2O3.4CO2.2Cs.H/c1-5-12-27-22-11-10-21(13-17(22)4)29-15-18(16(2)3)14-28-20-8-6-19(7-9-20)23(24,25)26;1-14(2)16(13-27-19-9-10-20(25-4)15(3)11-19)12-26-18-7-5-17(6-8-18)21(22,23)24;1-5-8-18-16-7-6-15(9-13(16)4)19-11-14(10-17)12(2)3;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-5-8(7(3)4)9(10)11-6-2;8-7(9,10)5-1-3-6(11)4-2-5;2*1-5(2)6(3-7)4-8;2-1-3;2-1-4-3;4*2-1-3;;;/h6-11,13H,5,12,14-15H2,1-4H3;5-11H,12-13H2,1-4H3;6-7,9H,5,8,10-11H2,1-4H3;3-5,13H,6H2,1-2H3;5-6H2,1-4H3;1-4,11H;3-4H2,1-2H3;7-8H,3-4H2,1-2H3;1H2;1,3H;;;;;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol?
dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol has a molecular weight of 2492.50 g/mol, XLogP of 21.00, 34 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;tetrakis(carbon dioxide);1-chloro-2-(chloromethyl)-3-methylbut-2-ene;4-[2-(chloromethyl)-3-methylbut-2-enyl]sulfanyl-2-methyl-1-propoxybenzene;dichloromethane;ethyl 2-ethyl-3-methylbut-2-enoate;hydride;1-methoxy-2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene;2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanyl-1-propoxybenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxido formate;2-propan-2-ylidenepropane-1,3-diol;4-(trifluoromethyl)phenol is sourced from PubChem (CID 157230266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).