carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene

C21H23F3O5S — CID 159554415

IUPACcarbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C20H23F3O3S.CO2/c1-4-25-17(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;2-1-3/h5-11,17H,4,12-13H2,1-3H3;
InChIKeyMFUPAAKZUSLIPL-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.02
Rot. Bonds9

About carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene

carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene (PubChem CID 159554415) has the molecular formula C21H23F3O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Namecarbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
PubChem CID159554415
Molecular FormulaC21H23F3O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Namecarbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C20H23F3O3S.CO2/c1-4-25-17(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;2-1-3/h5-11,17H,4,12-13H2,1-3H3;
InChIKeyMFUPAAKZUSLIPL-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene?
The IUPAC name of carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene (CID 159554415) is carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene.
What is the SMILES notation for carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene?
The canonical SMILES for carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene is CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene?
The InChIKey is MFUPAAKZUSLIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O3S.CO2/c1-4-25-17(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;2-1-3/h5-11,17H,4,12-13H2,1-3H3;.
What are the key properties of carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene?
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene has a molecular weight of 444.47 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene is sourced from PubChem (CID 159554415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).