5,5-dioxodibenzothiophene-2,8-dicarboxylic acid

C14H8O6S — CID 3579602

IUPAC5,5-dioxodibenzothiophene-2,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1S2(=O)=O
InChIInChI=1S/C14H8O6S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)21(11,19)20/h1-6H,(H,15,16)(H,17,18)
InChIKeyHLYRFUQKRBQPDX-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.90
Rot. Bonds2

About 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid

5,5-dioxodibenzothiophene-2,8-dicarboxylic acid (PubChem CID 3579602) has the molecular formula C14H8O6S and a molecular weight of 304.28 g/mol. Its IUPAC name is 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid.

Molecular Properties

Compound Name5,5-dioxodibenzothiophene-2,8-dicarboxylic acid
PubChem CID3579602
Molecular FormulaC14H8O6S
Molecular Weight304.28 g/mol
Exact Mass304.00
IUPAC Name5,5-dioxodibenzothiophene-2,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1S2(=O)=O
InChIInChI=1S/C14H8O6S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)21(11,19)20/h1-6H,(H,15,16)(H,17,18)
InChIKeyHLYRFUQKRBQPDX-UHFFFAOYSA-N
XLogP1.90
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid?
The IUPAC name of 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid (CID 3579602) is 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid.
What is the SMILES notation for 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid?
The canonical SMILES for 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid is O=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1S2(=O)=O.
What is the InChIKey of 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid?
The InChIKey is HLYRFUQKRBQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O6S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)21(11,19)20/h1-6H,(H,15,16)(H,17,18).
What are the key properties of 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid?
5,5-dioxodibenzothiophene-2,8-dicarboxylic acid has a molecular weight of 304.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxodibenzothiophene-2,8-dicarboxylic acid is sourced from PubChem (CID 3579602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).