1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene

C12H6F4O3S2 — CID 59676524

IUPAC1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene
SMILESOOOSc1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIInChI=1S/C12H6F4O3S2/c13-7-9(15)12(21-19-18-17)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5,17H
InChIKeyAZLURLUAKBIVKH-UHFFFAOYSA-N
MW338.30 g/mol
LogP4.82
Rot. Bonds5

About 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene

1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene (PubChem CID 59676524) has the molecular formula C12H6F4O3S2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene
PubChem CID59676524
Molecular FormulaC12H6F4O3S2
Molecular Weight338.30 g/mol
Exact Mass337.97
IUPAC Name1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene
SMILESOOOSc1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIInChI=1S/C12H6F4O3S2/c13-7-9(15)12(21-19-18-17)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5,17H
InChIKeyAZLURLUAKBIVKH-UHFFFAOYSA-N
XLogP4.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene (CID 59676524) is 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene is OOOSc1c(F)c(F)c(Sc2ccccc2)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene?
The InChIKey is AZLURLUAKBIVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4O3S2/c13-7-9(15)12(21-19-18-17)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5,17H.
What are the key properties of 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene?
1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene has a molecular weight of 338.30 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59676524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).