tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C82H85F9O19S3 — CID 157407377

IUPACtris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)Oc2ccc(OC)cc2)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(O)cc1.COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OC)c(C)c2)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H29F3O4S.C25H25F3O4S.C20H23F3O3S.C7H8O2.3CO2/c1-4-15-32-26-14-13-25(16-19(26)2)35-18-24(34-23-11-9-21(31-3)10-12-23)17-33-22-7-5-20(6-8-22)27(28,29)30;1-17-14-23(12-13-24(17)30-3)33-16-22(32-21-10-8-19(29-2)9-11-21)15-31-20-6-4-18(5-7-20)25(26,27)28;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;1-9-7-4-2-6(8)3-5-7;3*2-1-3/h5-14,16,24H,4,15,17-18H2,1-3H3;4-14,22H,15-16H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;2-5,8H,1H3;;;
InChIKeyBNWNINCMXUOOGL-UHFFFAOYSA-N
MW1641.75 g/mol
LogP19.06
Rot. Bonds32

About tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 157407377) has the molecular formula C82H85F9O19S3 and a molecular weight of 1641.75 g/mol. Its IUPAC name is tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Nametris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID157407377
Molecular FormulaC82H85F9O19S3
Molecular Weight1641.75 g/mol
Exact Mass1640.47
IUPAC Nametris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)Oc2ccc(OC)cc2)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(O)cc1.COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OC)c(C)c2)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H29F3O4S.C25H25F3O4S.C20H23F3O3S.C7H8O2.3CO2/c1-4-15-32-26-14-13-25(16-19(26)2)35-18-24(34-23-11-9-21(31-3)10-12-23)17-33-22-7-5-20(6-8-22)27(28,29)30;1-17-14-23(12-13-24(17)30-3)33-16-22(32-21-10-8-19(29-2)9-11-21)15-31-20-6-4-18(5-7-20)25(26,27)28;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;1-9-7-4-2-6(8)3-5-7;3*2-1-3/h5-14,16,24H,4,15,17-18H2,1-3H3;4-14,22H,15-16H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;2-5,8H,1H3;;;
InChIKeyBNWNINCMXUOOGL-UHFFFAOYSA-N
XLogP19.06
TPSA244.41 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.75
LogP ≤ 519.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 157407377) is tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)Oc2ccc(OC)cc2)cc1C.CCCOc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.COc1ccc(O)cc1.COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OC)c(C)c2)cc1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is BNWNINCMXUOOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O4S.C25H25F3O4S.C20H23F3O3S.C7H8O2.3CO2/c1-4-15-32-26-14-13-25(16-19(26)2)35-18-24(34-23-11-9-21(31-3)10-12-23)17-33-22-7-5-20(6-8-22)27(28,29)30;1-17-14-23(12-13-24(17)30-3)33-16-22(32-21-10-8-19(29-2)9-11-21)15-31-20-6-4-18(5-7-20)25(26,27)28;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;1-9-7-4-2-6(8)3-5-7;3*2-1-3/h5-14,16,24H,4,15,17-18H2,1-3H3;4-14,22H,15-16H2,1-3H3;4-9,11,16,24H,3,10,12-13H2,1-2H3;2-5,8H,1H3;;;.
What are the key properties of tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 1641.75 g/mol, XLogP of 19.06, 32 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);1-methoxy-4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylbenzene;4-methoxyphenol;4-[2-(4-methoxyphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 157407377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).