7-bromo-1,2,3,4-tetrafluorophenoxathiine

C12H3BrF4OS — CID 102111148

IUPAC7-bromo-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1cc(Br)ccc1S2
InChIInChI=1S/C12H3BrF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H
InChIKeyFZYWIFDFXOWLNK-UHFFFAOYSA-N
MW351.12 g/mol
LogP5.26
Rot. Bonds

About 7-bromo-1,2,3,4-tetrafluorophenoxathiine

7-bromo-1,2,3,4-tetrafluorophenoxathiine (PubChem CID 102111148) has the molecular formula C12H3BrF4OS and a molecular weight of 351.12 g/mol. Its IUPAC name is 7-bromo-1,2,3,4-tetrafluorophenoxathiine.

Molecular Properties

Compound Name7-bromo-1,2,3,4-tetrafluorophenoxathiine
PubChem CID102111148
Molecular FormulaC12H3BrF4OS
Molecular Weight351.12 g/mol
Exact Mass349.90
IUPAC Name7-bromo-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1cc(Br)ccc1S2
InChIInChI=1S/C12H3BrF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H
InChIKeyFZYWIFDFXOWLNK-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.12
LogP ≤ 55.26
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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Related Compounds

1-Bromophenoxathiin-10,10-dioxide
CID 628286
3-Bromophenoxathiine 10,10-dioxide
CID 10804948
2-Fluorophenoxathiin
CID 137218
Phenoxathiin, 2,8-difluoro-
CID 186095
Phenoxathiin, 2,8-dibromo-
CID 187905
3-Fluorophenoxathiine
CID 18687752
Tetrafluorophenoxathiine
CID 72695961
2-Bromophenoxathiine
CID 19816860
4-Bromo-2-(trifluoromethoxy)thioanisole
CID 18711473
1-Fluorophenoxathiine
CID 57127616
4-Bromo-1-(3-fluorophenyl)sulfanyl-2-methoxybenzene
CID 69009366
4-Bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol
CID 70285040

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2,3,4-tetrafluorophenoxathiine?
The IUPAC name of 7-bromo-1,2,3,4-tetrafluorophenoxathiine (CID 102111148) is 7-bromo-1,2,3,4-tetrafluorophenoxathiine.
What is the SMILES notation for 7-bromo-1,2,3,4-tetrafluorophenoxathiine?
The canonical SMILES for 7-bromo-1,2,3,4-tetrafluorophenoxathiine is Fc1c(F)c(F)c2c(c1F)Oc1cc(Br)ccc1S2.
What is the InChIKey of 7-bromo-1,2,3,4-tetrafluorophenoxathiine?
The InChIKey is FZYWIFDFXOWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrF4OS/c13-4-1-2-6-5(3-4)18-11-9(16)7(14)8(15)10(17)12(11)19-6/h1-3H.
What are the key properties of 7-bromo-1,2,3,4-tetrafluorophenoxathiine?
7-bromo-1,2,3,4-tetrafluorophenoxathiine has a molecular weight of 351.12 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2,3,4-tetrafluorophenoxathiine is sourced from PubChem (CID 102111148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).