1,2,3,4-tetrafluorophenoxathiine

C12H4F4OS — CID 72695961

IUPAC1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccccc1S2
InChIInChI=1S/C12H4F4OS/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H
InChIKeyJXKSFCJZGUOTDA-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.50
Rot. Bonds

About 1,2,3,4-tetrafluorophenoxathiine

1,2,3,4-tetrafluorophenoxathiine (PubChem CID 72695961) has the molecular formula C12H4F4OS and a molecular weight of 272.22 g/mol. Its IUPAC name is 1,2,3,4-tetrafluorophenoxathiine.

Molecular Properties

Compound Name1,2,3,4-tetrafluorophenoxathiine
PubChem CID72695961
Molecular FormulaC12H4F4OS
Molecular Weight272.22 g/mol
Exact Mass271.99
IUPAC Name1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccccc1S2
InChIInChI=1S/C12H4F4OS/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H
InChIKeyJXKSFCJZGUOTDA-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluorophenoxathiine?
The IUPAC name of 1,2,3,4-tetrafluorophenoxathiine (CID 72695961) is 1,2,3,4-tetrafluorophenoxathiine.
What is the SMILES notation for 1,2,3,4-tetrafluorophenoxathiine?
The canonical SMILES for 1,2,3,4-tetrafluorophenoxathiine is Fc1c(F)c(F)c2c(c1F)Oc1ccccc1S2.
What is the InChIKey of 1,2,3,4-tetrafluorophenoxathiine?
The InChIKey is JXKSFCJZGUOTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F4OS/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H.
What are the key properties of 1,2,3,4-tetrafluorophenoxathiine?
1,2,3,4-tetrafluorophenoxathiine has a molecular weight of 272.22 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluorophenoxathiine is sourced from PubChem (CID 72695961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).