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

C12H3BrF4OS — CID 102111147

IUPAC8-bromo-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccc(Br)cc1S2
InChIInChI=1S/C12H3BrF4OS/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H
InChIKeyHJMALFONFHJJSK-UHFFFAOYSA-N
MW351.12 g/mol
LogP5.26
Rot. Bonds

About 8-bromo-1,2,3,4-tetrafluorophenoxathiine

8-bromo-1,2,3,4-tetrafluorophenoxathiine (PubChem CID 102111147) has the molecular formula C12H3BrF4OS and a molecular weight of 351.12 g/mol. Its IUPAC name is 8-bromo-1,2,3,4-tetrafluorophenoxathiine.

Molecular Properties

Compound Name8-bromo-1,2,3,4-tetrafluorophenoxathiine
PubChem CID102111147
Molecular FormulaC12H3BrF4OS
Molecular Weight351.12 g/mol
Exact Mass349.90
IUPAC Name8-bromo-1,2,3,4-tetrafluorophenoxathiine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccc(Br)cc1S2
InChIInChI=1S/C12H3BrF4OS/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H
InChIKeyHJMALFONFHJJSK-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'}

Analyze 8-bromo-1,2,3,4-tetrafluorophenoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
7-bromo-1-chlorophenoxathiine
CID 154971762
6-bromo-19-butan-2-yl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene
CID 10836963
5-bromo-2-fluoro-1,3-benzodioxole
CID 143412391
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
6-bromo-1,2,3,4-tetrafluoronaphthalene
CID 59658286
3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 11556263
9-bromobenzo[a]oxanthrene
CID 142294271
(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
CID 97109380
3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 11497801
(2S)-5-bromo-2-methyl-1,3-benzodioxole
CID 67447010
8-bromo-2-chloro-4-fluoro-10-methylidenechromeno[3,2-b]pyridine
CID 86658472

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,2,3,4-tetrafluorophenoxathiine?
The IUPAC name of 8-bromo-1,2,3,4-tetrafluorophenoxathiine (CID 102111147) is 8-bromo-1,2,3,4-tetrafluorophenoxathiine.
What is the SMILES notation for 8-bromo-1,2,3,4-tetrafluorophenoxathiine?
The canonical SMILES for 8-bromo-1,2,3,4-tetrafluorophenoxathiine is Fc1c(F)c(F)c2c(c1F)Oc1ccc(Br)cc1S2.
What is the InChIKey of 8-bromo-1,2,3,4-tetrafluorophenoxathiine?
The InChIKey is HJMALFONFHJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrF4OS/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H.
What are the key properties of 8-bromo-1,2,3,4-tetrafluorophenoxathiine?
8-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 8-bromo-1,2,3,4-tetrafluorophenoxathiine is sourced from PubChem (CID 102111147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).