7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C10H11NO6S — CID 6455317

IUPAC7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C10H11NO6S/c1-11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-3-17-9/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyNQEQVGJQJCYZNI-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.06
Rot. Bonds3

About 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 6455317) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID6455317
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C10H11NO6S/c1-11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-3-17-9/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyNQEQVGJQJCYZNI-UHFFFAOYSA-N
XLogP0.06
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 6455317) is 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2.
What is the InChIKey of 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is NQEQVGJQJCYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-3-17-9/h4-5,11H,2-3H2,1H3,(H,12,13).
What are the key properties of 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 6455317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).