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

C11H11NO6S — CID 138376969

IUPAC2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCC(O)COC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C11H11NO6S/c1-6(13)5-18-11(15)7-2-3-8-9(4-7)19(16,17)12-10(8)14/h2-4,6,13H,5H2,1H3,(H,12,14)
InChIKeyIHDXICRIICSLRV-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.34
Rot. Bonds3

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

2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 138376969) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID138376969
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCC(O)COC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C11H11NO6S/c1-6(13)5-18-11(15)7-2-3-8-9(4-7)19(16,17)12-10(8)14/h2-4,6,13H,5H2,1H3,(H,12,14)
InChIKeyIHDXICRIICSLRV-UHFFFAOYSA-N
XLogP-0.34
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 138376969) is 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is CC(O)COC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is IHDXICRIICSLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-6(13)5-18-11(15)7-2-3-8-9(4-7)19(16,17)12-10(8)14/h2-4,6,13H,5H2,1H3,(H,12,14).
What are the key properties of 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 285.28 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 138376969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).