phenoxathiine-1,6-dicarboxylic acid

C14H8O5S — CID 57093319

IUPACphenoxathiine-1,6-dicarboxylic acid
SMILESO=C(O)c1cccc2c1Oc1cccc(C(=O)O)c1S2
InChIInChI=1S/C14H8O5S/c15-13(16)7-3-2-6-10-11(7)19-9-5-1-4-8(14(17)18)12(9)20-10/h1-6H,(H,15,16)(H,17,18)
InChIKeyOXAIGDJSEXZFQU-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.34
Rot. Bonds2

About phenoxathiine-1,6-dicarboxylic acid

phenoxathiine-1,6-dicarboxylic acid (PubChem CID 57093319) has the molecular formula C14H8O5S and a molecular weight of 288.28 g/mol. Its IUPAC name is phenoxathiine-1,6-dicarboxylic acid.

Molecular Properties

Compound Namephenoxathiine-1,6-dicarboxylic acid
PubChem CID57093319
Molecular FormulaC14H8O5S
Molecular Weight288.28 g/mol
Exact Mass288.01
IUPAC Namephenoxathiine-1,6-dicarboxylic acid
SMILESO=C(O)c1cccc2c1Oc1cccc(C(=O)O)c1S2
InChIInChI=1S/C14H8O5S/c15-13(16)7-3-2-6-10-11(7)19-9-5-1-4-8(14(17)18)12(9)20-10/h1-6H,(H,15,16)(H,17,18)
InChIKeyOXAIGDJSEXZFQU-UHFFFAOYSA-N
XLogP3.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenoxathiine-1,6-dicarboxylic acid?
The IUPAC name of phenoxathiine-1,6-dicarboxylic acid (CID 57093319) is phenoxathiine-1,6-dicarboxylic acid.
What is the SMILES notation for phenoxathiine-1,6-dicarboxylic acid?
The canonical SMILES for phenoxathiine-1,6-dicarboxylic acid is O=C(O)c1cccc2c1Oc1cccc(C(=O)O)c1S2.
What is the InChIKey of phenoxathiine-1,6-dicarboxylic acid?
The InChIKey is OXAIGDJSEXZFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5S/c15-13(16)7-3-2-6-10-11(7)19-9-5-1-4-8(14(17)18)12(9)20-10/h1-6H,(H,15,16)(H,17,18).
What are the key properties of phenoxathiine-1,6-dicarboxylic acid?
phenoxathiine-1,6-dicarboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiine-1,6-dicarboxylic acid is sourced from PubChem (CID 57093319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).