[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate

C15H7F5O3S — CID 56993244

IUPAC[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Sc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H7F5O3S/c1-6(21)23-8-4-2-3-7(5-8)15(22)24-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3
InChIKeyVXWLLKPTLXIHON-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.24
Rot. Bonds3

About [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate

[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate (PubChem CID 56993244) has the molecular formula C15H7F5O3S and a molecular weight of 362.28 g/mol. Its IUPAC name is [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate.

Molecular Properties

Compound Name[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate
PubChem CID56993244
Molecular FormulaC15H7F5O3S
Molecular Weight362.28 g/mol
Exact Mass362.00
IUPAC Name[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Sc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H7F5O3S/c1-6(21)23-8-4-2-3-7(5-8)15(22)24-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3
InChIKeyVXWLLKPTLXIHON-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.24
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 [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate?
The IUPAC name of [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate (CID 56993244) is [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate.
What is the SMILES notation for [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate?
The canonical SMILES for [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate is CC(=O)Oc1cccc(C(=O)Sc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate?
The InChIKey is VXWLLKPTLXIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O3S/c1-6(21)23-8-4-2-3-7(5-8)15(22)24-14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3.
What are the key properties of [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate?
[3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate has a molecular weight of 362.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,6-pentafluorophenyl)sulfanylcarbonylphenyl] acetate is sourced from PubChem (CID 56993244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).