6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid

C8H7NO6S — CID 18071334

IUPAC6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
SMILESNS(=O)(=O)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C8H7NO6S/c9-16(12,13)7-2-6-5(14-3-15-6)1-4(7)8(10)11/h1-2H,3H2,(H,10,11)(H2,9,12,13)
InChIKeyYDVYKKAHSVTZRT-UHFFFAOYSA-N
MW245.21 g/mol
LogP-0.24
Rot. Bonds2

About 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid

6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 18071334) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID18071334
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
SMILESNS(=O)(=O)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C8H7NO6S/c9-16(12,13)7-2-6-5(14-3-15-6)1-4(7)8(10)11/h1-2H,3H2,(H,10,11)(H2,9,12,13)
InChIKeyYDVYKKAHSVTZRT-UHFFFAOYSA-N
XLogP-0.24
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid (CID 18071334) is 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid is NS(=O)(=O)c1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is YDVYKKAHSVTZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c9-16(12,13)7-2-6-5(14-3-15-6)1-4(7)8(10)11/h1-2H,3H2,(H,10,11)(H2,9,12,13).
What are the key properties of 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid?
6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 245.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 18071334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).