ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

C10H9NO5S — CID 14955941

IUPACethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C10H9NO5S/c1-2-16-10(13)6-3-4-7-8(5-6)17(14,15)11-9(7)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyTYHJOICOVUQGNB-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.30
Rot. Bonds2

About ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 14955941) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID14955941
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Nameethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C10H9NO5S/c1-2-16-10(13)6-3-4-7-8(5-6)17(14,15)11-9(7)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyTYHJOICOVUQGNB-UHFFFAOYSA-N
XLogP0.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 14955941) is ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is TYHJOICOVUQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-2-16-10(13)6-3-4-7-8(5-6)17(14,15)11-9(7)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 255.25 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 14955941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).