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

C11H7F5O3S — CID 23597187

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O3S/c1-4(17)20-3-2-5(18)19-11-9(15)7(13)6(12)8(14)10(11)16/h2-3H2,1H3
InChIKeyNSDICYSBORUHDA-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.96
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate (PubChem CID 23597187) has the molecular formula C11H7F5O3S and a molecular weight of 314.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate
PubChem CID23597187
Molecular FormulaC11H7F5O3S
Molecular Weight314.23 g/mol
Exact Mass314.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O3S/c1-4(17)20-3-2-5(18)19-11-9(15)7(13)6(12)8(14)10(11)16/h2-3H2,1H3
InChIKeyNSDICYSBORUHDA-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.96
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) 3-acetylsulfanylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate (CID 23597187) is (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate is CC(=O)SCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate?
The InChIKey is NSDICYSBORUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3S/c1-4(17)20-3-2-5(18)19-11-9(15)7(13)6(12)8(14)10(11)16/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanylpropanoate has a molecular weight of 314.23 g/mol, XLogP of 2.96, 4 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) 3-acetylsulfanylpropanoate is sourced from PubChem (CID 23597187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).