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

C14H4Cl4O3S — CID 19906682

IUPAC3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)Cl)cc1S2
InChIInChI=1S/C14H4Cl4O3S/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
InChIKeyHUBXXEKQHHWQKT-UHFFFAOYSA-N
MW394.06 g/mol
LogP6.01
Rot. Bonds2

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

3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride (PubChem CID 19906682) has the molecular formula C14H4Cl4O3S and a molecular weight of 394.06 g/mol. Its IUPAC name is 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride.

Molecular Properties

Compound Name3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride
PubChem CID19906682
Molecular FormulaC14H4Cl4O3S
Molecular Weight394.06 g/mol
Exact Mass391.86
IUPAC Name3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)Cl)cc1S2
InChIInChI=1S/C14H4Cl4O3S/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
InChIKeyHUBXXEKQHHWQKT-UHFFFAOYSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.06
LogP ≤ 56.01
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
3,7-Dichlorophenoxathiine-2,8-dicarbonyl fluoride
CID 19906726
1-[3,7-Dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
CID 19906777
10,10-Dioxo-10h-10lambda6-phenoxathiine-2,8-dicarbonyl chloride
CID 138377083
2-Chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride
CID 18788905
Methyl 3,7-dichlorophenoxathiine-2-carboxylate
CID 19906677
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

Frequently Asked Questions

What is the IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride?
The IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride (CID 19906682) is 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride.
What is the SMILES notation for 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride?
The canonical SMILES for 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride is O=C(Cl)c1cc2c(cc1Cl)Oc1cc(Cl)c(C(=O)Cl)cc1S2.
What is the InChIKey of 3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride?
The InChIKey is HUBXXEKQHHWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl4O3S/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 chloride?
3,7-dichlorophenoxathiine-2,8-dicarbonyl chloride has a molecular weight of 394.06 g/mol, XLogP of 6.01, 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 chloride is sourced from PubChem (CID 19906682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).