tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol

C106H158F6O25S5 — CID 159434293

IUPACtris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol
SMILESC.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCC(CC)C(=O)OCC.CCCC(CC)COS(C)(=O)=O.CCCC(CO)CO.CCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.CCCC(COc1ccc(C)cc1)COS(C)(=O)=O.CCCOc1ccc(SCC(CCC)COc2ccc(C(F)(F)F)cc2)cc1C.Cc1ccc(O)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H29F3O2S.C21H25F3O2S.C14H22O4S.C10H12O2S.C9H18O2.C8H18O3S.C7H8O.C6H14O2.C4H8O.3CO2.CH4/c1-4-6-18(15-28-20-9-7-19(8-10-20)23(24,25)26)16-29-21-11-12-22(17(3)14-21)27-13-5-2;1-4-5-16(14-27-19-10-11-20(25-3)15(2)12-19)13-26-18-8-6-17(7-9-18)21(22,23)24;1-4-5-13(11-18-19(3,15)16)10-17-14-8-6-12(2)7-9-14;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-4-7-8(5-2)9(10)11-6-3;1-4-6-8(5-2)7-11-12(3,9)10;1-6-2-4-7(8)5-3-6;1-2-3-6(4-7)5-8;1-2-4-5-3-1;3*2-1-3;/h7-12,14,18H,4-6,13,15-16H2,1-3H3;6-12,16H,4-5,13-14H2,1-3H3;6-9,13H,4-5,10-11H2,1-3H3;3-5,13H,6H2,1-2H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;2-5,8H,1H3;6-8H,2-5H2,1H3;1-4H2;;;;1H4
InChIKeyLRJKPBUAMPRPFW-UHFFFAOYSA-N
MW2106.73 g/mol
LogP24.95
Rot. Bonds46

About tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol

tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol (PubChem CID 159434293) has the molecular formula C106H158F6O25S5 and a molecular weight of 2106.73 g/mol. Its IUPAC name is tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol.

Molecular Properties

Compound Nametris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol
PubChem CID159434293
Molecular FormulaC106H158F6O25S5
Molecular Weight2106.73 g/mol
Exact Mass2104.96
IUPAC Nametris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol
SMILESC.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCC(CC)C(=O)OCC.CCCC(CC)COS(C)(=O)=O.CCCC(CO)CO.CCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.CCCC(COc1ccc(C)cc1)COS(C)(=O)=O.CCCOc1ccc(SCC(CCC)COc2ccc(C(F)(F)F)cc2)cc1C.Cc1ccc(O)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H29F3O2S.C21H25F3O2S.C14H22O4S.C10H12O2S.C9H18O2.C8H18O3S.C7H8O.C6H14O2.C4H8O.3CO2.CH4/c1-4-6-18(15-28-20-9-7-19(8-10-20)23(24,25)26)16-29-21-11-12-22(17(3)14-21)27-13-5-2;1-4-5-16(14-27-19-10-11-20(25-3)15(2)12-19)13-26-18-8-6-17(7-9-18)21(22,23)24;1-4-5-13(11-18-19(3,15)16)10-17-14-8-6-12(2)7-9-14;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-4-7-8(5-2)9(10)11-6-3;1-4-6-8(5-2)7-11-12(3,9)10;1-6-2-4-7(8)5-3-6;1-2-3-6(4-7)5-8;1-2-4-5-3-1;3*2-1-3;/h7-12,14,18H,4-6,13,15-16H2,1-3H3;6-12,16H,4-5,13-14H2,1-3H3;6-9,13H,4-5,10-11H2,1-3H3;3-5,13H,6H2,1-2H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;2-5,8H,1H3;6-8H,2-5H2,1H3;1-4H2;;;;1H4
InChIKeyLRJKPBUAMPRPFW-UHFFFAOYSA-N
XLogP24.95
TPSA357.83 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002106.73
LogP ≤ 524.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol with MolForge

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Related Compounds

tert-butyl-dimethyl-[(2R)-2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]butoxy]silane;(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]butan-1-ol;tetrakis(carbon dioxide);1-methoxy-2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylbenzene;(2R)-2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]butan-1-ol;2-methyl-1-propoxy-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylbenzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;4-(trifluoromethyl)phenol
CID 159432993
tris(carbon dioxide);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;methane;(2R)-1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxiran-2-ylmethanol;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 159773681
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
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol?
The IUPAC name of tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol (CID 159434293) is tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol.
What is the SMILES notation for tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol?
The canonical SMILES for tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol is C.C1CCOC1.CC(=O)COc1ccc(S)cc1C.CCCC(CC)C(=O)OCC.CCCC(CC)COS(C)(=O)=O.CCCC(CO)CO.CCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.CCCC(COc1ccc(C)cc1)COS(C)(=O)=O.CCCOc1ccc(SCC(CCC)COc2ccc(C(F)(F)F)cc2)cc1C.Cc1ccc(O)cc1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol?
The InChIKey is LRJKPBUAMPRPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O2S.C21H25F3O2S.C14H22O4S.C10H12O2S.C9H18O2.C8H18O3S.C7H8O.C6H14O2.C4H8O.3CO2.CH4/c1-4-6-18(15-28-20-9-7-19(8-10-20)23(24,25)26)16-29-21-11-12-22(17(3)14-21)27-13-5-2;1-4-5-16(14-27-19-10-11-20(25-3)15(2)12-19)13-26-18-8-6-17(7-9-18)21(22,23)24;1-4-5-13(11-18-19(3,15)16)10-17-14-8-6-12(2)7-9-14;1-7-5-9(13)3-4-10(7)12-6-8(2)11;1-4-7-8(5-2)9(10)11-6-3;1-4-6-8(5-2)7-11-12(3,9)10;1-6-2-4-7(8)5-3-6;1-2-3-6(4-7)5-8;1-2-4-5-3-1;3*2-1-3;/h7-12,14,18H,4-6,13,15-16H2,1-3H3;6-12,16H,4-5,13-14H2,1-3H3;6-9,13H,4-5,10-11H2,1-3H3;3-5,13H,6H2,1-2H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;2-5,8H,1H3;6-8H,2-5H2,1H3;1-4H2;;;;1H4.
What are the key properties of tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol?
tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol has a molecular weight of 2106.73 g/mol, XLogP of 24.95, 46 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);ethyl 2-ethylpentanoate;2-ethylpentyl methanesulfonate;methane;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;4-methylphenol;2-[(4-methylphenoxy)methyl]pentyl methanesulfonate;2-methyl-1-propoxy-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]pentylsulfanyl]benzene;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;2-propylpropane-1,3-diol is sourced from PubChem (CID 159434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).