phenoxathiine-4-carboxylic acid

C13H8O3S — CID 11959037

IUPACphenoxathiine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1Oc1ccccc1S2
InChIInChI=1S/C13H8O3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7H,(H,14,15)
InChIKeyHWVXOPUERDININ-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.64
Rot. Bonds1

About phenoxathiine-4-carboxylic acid

phenoxathiine-4-carboxylic acid (PubChem CID 11959037) has the molecular formula C13H8O3S and a molecular weight of 244.27 g/mol. Its IUPAC name is phenoxathiine-4-carboxylic acid.

Molecular Properties

Compound Namephenoxathiine-4-carboxylic acid
PubChem CID11959037
Molecular FormulaC13H8O3S
Molecular Weight244.27 g/mol
Exact Mass244.02
IUPAC Namephenoxathiine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1Oc1ccccc1S2
InChIInChI=1S/C13H8O3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7H,(H,14,15)
InChIKeyHWVXOPUERDININ-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenoxathiine-4-carboxylic acid?
The IUPAC name of phenoxathiine-4-carboxylic acid (CID 11959037) is phenoxathiine-4-carboxylic acid.
What is the SMILES notation for phenoxathiine-4-carboxylic acid?
The canonical SMILES for phenoxathiine-4-carboxylic acid is O=C(O)c1cccc2c1Oc1ccccc1S2.
What is the InChIKey of phenoxathiine-4-carboxylic acid?
The InChIKey is HWVXOPUERDININ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7H,(H,14,15).
What are the key properties of phenoxathiine-4-carboxylic acid?
phenoxathiine-4-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiine-4-carboxylic acid is sourced from PubChem (CID 11959037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).