(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate

C16H11F5O3S — CID 157134188

IUPAC(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate
SMILESCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Sc1ccccc1
InChIInChI=1S/C8H3F5O2.C8H8OS/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-7(9)10-8-5-3-2-4-6-8/h1H3;2-6H,1H3
InChIKeyAJKUTSWUDSJLBT-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.63
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate

(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate (PubChem CID 157134188) has the molecular formula C16H11F5O3S and a molecular weight of 378.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate
PubChem CID157134188
Molecular FormulaC16H11F5O3S
Molecular Weight378.32 g/mol
Exact Mass378.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate
SMILESCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Sc1ccccc1
InChIInChI=1S/C8H3F5O2.C8H8OS/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-7(9)10-8-5-3-2-4-6-8/h1H3;2-6H,1H3
InChIKeyAJKUTSWUDSJLBT-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.63
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) acetate;S-phenyl ethanethioate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate (CID 157134188) is (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate is CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Sc1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate?
The InChIKey is AJKUTSWUDSJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O2.C8H8OS/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-7(9)10-8-5-3-2-4-6-8/h1H3;2-6H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate?
(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate has a molecular weight of 378.32 g/mol, XLogP of 4.63, 2 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) acetate;S-phenyl ethanethioate is sourced from PubChem (CID 157134188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).