3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride

C14H4Cl2F2O3S — CID 19906726

IUPAC3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride
SMILESO=C(F)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)F)cc1S2
InChIInChI=1S/C14H4Cl2F2O3S/c15-7-3-9-11(1-5(7)13(17)19)22-12-2-6(14(18)20)8(16)4-10(12)21-9/h1-4H
InChIKeyBORVMESOZFRGCI-UHFFFAOYSA-N
MW361.15 g/mol
LogP5.47
Rot. Bonds2

About 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride

3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride (PubChem CID 19906726) has the molecular formula C14H4Cl2F2O3S and a molecular weight of 361.15 g/mol. Its IUPAC name is 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride.

Molecular Properties

Compound Name3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride
PubChem CID19906726
Molecular FormulaC14H4Cl2F2O3S
Molecular Weight361.15 g/mol
Exact Mass359.92
IUPAC Name3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride
SMILESO=C(F)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)F)cc1S2
InChIInChI=1S/C14H4Cl2F2O3S/c15-7-3-9-11(1-5(7)13(17)19)22-12-2-6(14(18)20)8(16)4-10(12)21-9/h1-4H
InChIKeyBORVMESOZFRGCI-UHFFFAOYSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.15
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenoxathiincarbonyl chloride
CID 15259946
1-[3,7-Dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
CID 19906777
3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
Methyl 3,7-dichlorophenoxathiine-2-carboxylate
CID 19906677
3,7-Dichlorophenoxathiine-2,8-dicarbonyl chloride
CID 19906682
1-(8-Acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
CID 19906729
1-(1,3,7,8-Tetrachlorophenoxathiin-2-yl)ethanone
CID 19906758
Dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
CID 19906796
(8-Benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
CID 19906799
Phenoxathiine-2,8-dicarbonyl chloride
CID 85924738
1-[2-Chloro-4-(2-methylsulfanylphenoxy)phenyl]ethanone
CID 64328672
2-Chloro-4-(2-methylsulfanylphenoxy)benzaldehyde
CID 114064188

Frequently Asked Questions

What is the IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride?
The IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride (CID 19906726) is 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride.
What is the SMILES notation for 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride?
The canonical SMILES for 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride is O=C(F)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)F)cc1S2.
What is the InChIKey of 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride?
The InChIKey is BORVMESOZFRGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2F2O3S/c15-7-3-9-11(1-5(7)13(17)19)22-12-2-6(14(18)20)8(16)4-10(12)21-9/h1-4H.
What are the key properties of 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride?
3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride has a molecular weight of 361.15 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichlorophenoxathiine-2,8-dicarbonyl fluoride is sourced from PubChem (CID 19906726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).