carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene

C21H23F3O4S — CID 159280522

IUPACcarbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C20H23F3O2S.CO2/c1-4-15(13-26-18-9-10-19(24-3)14(2)11-18)12-25-17-7-5-16(6-8-17)20(21,22)23;2-1-3/h5-11,15H,4,12-13H2,1-3H3;
InChIKeyKYVWVRNQGRCQJJ-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.64
Rot. Bonds8

About carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene

carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene (PubChem CID 159280522) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene.

Molecular Properties

Compound Namecarbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
PubChem CID159280522
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Namecarbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C20H23F3O2S.CO2/c1-4-15(13-26-18-9-10-19(24-3)14(2)11-18)12-25-17-7-5-16(6-8-17)20(21,22)23;2-1-3/h5-11,15H,4,12-13H2,1-3H3;
InChIKeyKYVWVRNQGRCQJJ-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene?
The IUPAC name of carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene (CID 159280522) is carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene.
What is the SMILES notation for carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene?
The canonical SMILES for carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene?
The InChIKey is KYVWVRNQGRCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2S.CO2/c1-4-15(13-26-18-9-10-19(24-3)14(2)11-18)12-25-17-7-5-16(6-8-17)20(21,22)23;2-1-3/h5-11,15H,4,12-13H2,1-3H3;.
What are the key properties of carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene?
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene has a molecular weight of 428.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene is sourced from PubChem (CID 159280522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).