10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid

C14H8O10S2 — CID 88537961

IUPAC10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1O2
InChIInChI=1S/C14H8O10S2/c15-13(16)6-1-2-8-9(3-6)25(19,20)10-4-7(14(17)18)5-11(12(10)24-8)26(21,22)23/h1-5H,(H,15,16)(H,17,18)(H,21,22,23)
InChIKeyDVNIFHMMZUSCPP-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.27
Rot. Bonds3

About 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid

10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid (PubChem CID 88537961) has the molecular formula C14H8O10S2 and a molecular weight of 400.34 g/mol. Its IUPAC name is 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid.

Molecular Properties

Compound Name10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid
PubChem CID88537961
Molecular FormulaC14H8O10S2
Molecular Weight400.34 g/mol
Exact Mass399.96
IUPAC Name10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1O2
InChIInChI=1S/C14H8O10S2/c15-13(16)6-1-2-8-9(3-6)25(19,20)10-4-7(14(17)18)5-11(12(10)24-8)26(21,22)23/h1-5H,(H,15,16)(H,17,18)(H,21,22,23)
InChIKeyDVNIFHMMZUSCPP-UHFFFAOYSA-N
XLogP1.27
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 515177
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CID 7185002
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CID 7185004
CID 7185004
CID 3535325
CID 3535325
CID 7184743
CID 7184743
CID 10564378
CID 10564378
CID 12274605
CID 12274605
CID 15854266
CID 15854266
CID 22597697
CID 22597697
CID 227335
CID 227335
CID 10085601
CID 10085601
CID 44307456
CID 44307456

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid?
The IUPAC name of 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid (CID 88537961) is 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid.
What is the SMILES notation for 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid?
The canonical SMILES for 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1O2.
What is the InChIKey of 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid?
The InChIKey is DVNIFHMMZUSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O10S2/c15-13(16)6-1-2-8-9(3-6)25(19,20)10-4-7(14(17)18)5-11(12(10)24-8)26(21,22)23/h1-5H,(H,15,16)(H,17,18)(H,21,22,23).
What are the key properties of 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid?
10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid has a molecular weight of 400.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-4-sulfophenoxathiine-2,8-dicarboxylic acid is sourced from PubChem (CID 88537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).