7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C9H9NO6S — CID 20544760

IUPAC7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C9H9NO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)(H2,10,13,14)
InChIKeyGPKDBCCYRICYKP-UHFFFAOYSA-N
MW259.24 g/mol
LogP-0.20
Rot. Bonds2

About 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 20544760) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID20544760
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C9H9NO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)(H2,10,13,14)
InChIKeyGPKDBCCYRICYKP-UHFFFAOYSA-N
XLogP-0.20
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 20544760) is 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is NS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2.
What is the InChIKey of 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is GPKDBCCYRICYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)(H2,10,13,14).
What are the key properties of 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 20544760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).