10,10-dioxophenoxathiine-1,9-dicarboxylic acid

C14H8O7S — CID 3535325

IUPAC10,10-dioxophenoxathiine-1,9-dicarboxylic acid
SMILESO=C(O)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)O)O2
InChIInChI=1S/C14H8O7S/c15-13(16)7-3-1-5-9-11(7)22(19,20)12-8(14(17)18)4-2-6-10(12)21-9/h1-6H,(H,15,16)(H,17,18)
InChIKeyGWAHIADCSFKKFO-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.02
Rot. Bonds2

About 10,10-dioxophenoxathiine-1,9-dicarboxylic acid

10,10-dioxophenoxathiine-1,9-dicarboxylic acid (PubChem CID 3535325) has the molecular formula C14H8O7S and a molecular weight of 320.28 g/mol. Its IUPAC name is 10,10-dioxophenoxathiine-1,9-dicarboxylic acid.

Molecular Properties

Compound Name10,10-dioxophenoxathiine-1,9-dicarboxylic acid
PubChem CID3535325
Molecular FormulaC14H8O7S
Molecular Weight320.28 g/mol
Exact Mass320.00
IUPAC Name10,10-dioxophenoxathiine-1,9-dicarboxylic acid
SMILESO=C(O)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)O)O2
InChIInChI=1S/C14H8O7S/c15-13(16)7-3-1-5-9-11(7)22(19,20)12-8(14(17)18)4-2-6-10(12)21-9/h1-6H,(H,15,16)(H,17,18)
InChIKeyGWAHIADCSFKKFO-UHFFFAOYSA-N
XLogP2.02
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-Hydroxy-2-phenyl-4H-1-benzothiopyran-4-one-1,1-dioxide
CID 341768
Methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
CID 10495759
(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-methanol
CID 10753933
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
10,10-Dioxophenoxathiine-3-carboxylic acid
CID 10564378
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
10,10-Dioxophenoxathiine-4-carboxylic acid
CID 227335
(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-acetic acid
CID 10085601
10,10-Dioxophenoxathiine-1-carbaldehyde
CID 10587401
[9-(Hydroxymethyl)-10,10-dioxophenoxathiin-1-yl]methanol
CID 10589714
[2-(10,10-Dioxophenoxathiin-1-yl)-2-oxoethyl] acetate
CID 10782786

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxophenoxathiine-1,9-dicarboxylic acid?
The IUPAC name of 10,10-dioxophenoxathiine-1,9-dicarboxylic acid (CID 3535325) is 10,10-dioxophenoxathiine-1,9-dicarboxylic acid.
What is the SMILES notation for 10,10-dioxophenoxathiine-1,9-dicarboxylic acid?
The canonical SMILES for 10,10-dioxophenoxathiine-1,9-dicarboxylic acid is O=C(O)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)O)O2.
What is the InChIKey of 10,10-dioxophenoxathiine-1,9-dicarboxylic acid?
The InChIKey is GWAHIADCSFKKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S/c15-13(16)7-3-1-5-9-11(7)22(19,20)12-8(14(17)18)4-2-6-10(12)21-9/h1-6H,(H,15,16)(H,17,18).
What are the key properties of 10,10-dioxophenoxathiine-1,9-dicarboxylic acid?
10,10-dioxophenoxathiine-1,9-dicarboxylic acid has a molecular weight of 320.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxophenoxathiine-1,9-dicarboxylic acid is sourced from PubChem (CID 3535325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).