1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone

C16H4Cl2F6O3S — CID 19906777

IUPAC1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)C(F)(F)F)cc1S2)C(F)(F)F
InChIInChI=1S/C16H4Cl2F6O3S/c17-7-3-9-11(1-5(7)13(25)15(19,20)21)28-12-2-6(14(26)16(22,23)24)8(18)4-10(12)27-9/h1-4H
InChIKeyBPORDJXKLFUDFN-UHFFFAOYSA-N
MW461.17 g/mol
LogP6.74
Rot. Bonds2

About 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone

1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 19906777) has the molecular formula C16H4Cl2F6O3S and a molecular weight of 461.17 g/mol. Its IUPAC name is 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
PubChem CID19906777
Molecular FormulaC16H4Cl2F6O3S
Molecular Weight461.17 g/mol
Exact Mass459.92
IUPAC Name1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)C(F)(F)F)cc1S2)C(F)(F)F
InChIInChI=1S/C16H4Cl2F6O3S/c17-7-3-9-11(1-5(7)13(25)15(19,20)21)28-12-2-6(14(26)16(22,23)24)8(18)4-10(12)27-9/h1-4H
InChIKeyBPORDJXKLFUDFN-UHFFFAOYSA-N
XLogP6.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.17
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone (CID 19906777) is 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone is O=C(c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)C(F)(F)F)cc1S2)C(F)(F)F.
What is the InChIKey of 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is BPORDJXKLFUDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Cl2F6O3S/c17-7-3-9-11(1-5(7)13(25)15(19,20)21)28-12-2-6(14(26)16(22,23)24)8(18)4-10(12)27-9/h1-4H.
What are the key properties of 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone?
1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 461.17 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19906777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).