(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate

C10H5F5O3S — CID 3569623

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3
InChIKeyVAVNEUKAWUEHAG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.57
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate

(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate (PubChem CID 3569623) has the molecular formula C10H5F5O3S and a molecular weight of 300.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate
PubChem CID3569623
Molecular FormulaC10H5F5O3S
Molecular Weight300.20 g/mol
Exact Mass299.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3
InChIKeyVAVNEUKAWUEHAG-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate (CID 3569623) is (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate is CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate?
The InChIKey is VAVNEUKAWUEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate?
(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate has a molecular weight of 300.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate is sourced from PubChem (CID 3569623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).