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

C9H7NO5S — CID 5062203

IUPACmethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)10-8(6)11/h2-4H,1H3,(H,10,11)
InChIKeySTEQISJLUQULIO-UHFFFAOYSA-N
MW241.22 g/mol
LogP-0.09
Rot. Bonds1

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

methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 5062203) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID5062203
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Namemethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)10-8(6)11/h2-4H,1H3,(H,10,11)
InChIKeySTEQISJLUQULIO-UHFFFAOYSA-N
XLogP-0.09
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 5062203) is methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is STEQISJLUQULIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)10-8(6)11/h2-4H,1H3,(H,10,11).
What are the key properties of methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 241.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 5062203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).