10,10-dioxophenoxathiine-2,8-dicarbonyl chloride

C14H6Cl2O5S — CID 138377083

IUPAC10,10-dioxophenoxathiine-2,8-dicarbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)Cl)ccc1O2
InChIInChI=1S/C14H6Cl2O5S/c15-13(17)7-1-3-9-11(5-7)22(19,20)12-6-8(14(16)18)2-4-10(12)21-9/h1-6H
InChIKeyHLTUGVGQJZAUTL-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.38
Rot. Bonds2

About 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride

10,10-dioxophenoxathiine-2,8-dicarbonyl chloride (PubChem CID 138377083) has the molecular formula C14H6Cl2O5S and a molecular weight of 357.17 g/mol. Its IUPAC name is 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride.

Molecular Properties

Compound Name10,10-dioxophenoxathiine-2,8-dicarbonyl chloride
PubChem CID138377083
Molecular FormulaC14H6Cl2O5S
Molecular Weight357.17 g/mol
Exact Mass355.93
IUPAC Name10,10-dioxophenoxathiine-2,8-dicarbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)Cl)ccc1O2
InChIInChI=1S/C14H6Cl2O5S/c15-13(17)7-1-3-9-11(5-7)22(19,20)12-6-8(14(16)18)2-4-10(12)21-9/h1-6H
InChIKeyHLTUGVGQJZAUTL-UHFFFAOYSA-N
XLogP3.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
2-Formylphenoxathin
CID 615047
1-(10,10-Dioxophenoxathiin-2-yl)-2-(thiolan-1-ium-1-yl)ethanone bromide
CID 176443609
2-Phenoxathiincarbonyl chloride
CID 15259946
4,4'-[Sulfonylbis(p-phenyleneoxy)]dibenzoyl chloride
CID 20070601
10,10-Dioxo-10lambda6-phenoxathiin-2,8-dicarboxylic acid
CID 20384177
Dimethyl-(2-oxo-2-phenoxathiin-2-ylethyl)sulfanium chloride
CID 392079

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride?
The IUPAC name of 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride (CID 138377083) is 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride.
What is the SMILES notation for 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride?
The canonical SMILES for 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride is O=C(Cl)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)Cl)ccc1O2.
What is the InChIKey of 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride?
The InChIKey is HLTUGVGQJZAUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2O5S/c15-13(17)7-1-3-9-11(5-7)22(19,20)12-6-8(14(16)18)2-4-10(12)21-9/h1-6H.
What are the key properties of 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride?
10,10-dioxophenoxathiine-2,8-dicarbonyl chloride has a molecular weight of 357.17 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxophenoxathiine-2,8-dicarbonyl chloride is sourced from PubChem (CID 138377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).