[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate

C8H4F4O5S — CID 58962083

IUPAC[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1c(F)c(F)c(SOOO)c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)15-7-3(9)5(11)8(18-17-16-14)6(12)4(7)10/h14H,1H3
InChIKeyZXCSSTWWWCNZSY-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.60
Rot. Bonds4

About [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate

[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate (PubChem CID 58962083) has the molecular formula C8H4F4O5S and a molecular weight of 288.17 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate
PubChem CID58962083
Molecular FormulaC8H4F4O5S
Molecular Weight288.17 g/mol
Exact Mass287.97
IUPAC Name[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1c(F)c(F)c(SOOO)c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)15-7-3(9)5(11)8(18-17-16-14)6(12)4(7)10/h14H,1H3
InChIKeyZXCSSTWWWCNZSY-UHFFFAOYSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate (CID 58962083) is [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate is CC(=O)Oc1c(F)c(F)c(SOOO)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate?
The InChIKey is ZXCSSTWWWCNZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O5S/c1-2(13)15-7-3(9)5(11)8(18-17-16-14)6(12)4(7)10/h14H,1H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate?
[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate has a molecular weight of 288.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate is sourced from PubChem (CID 58962083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).