4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid

C8H9NO6S — CID 170855730

IUPAC4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C8H9NO6S/c1-9-16(14,15)7-3-6(11)5(10)2-4(7)8(12)13/h2-3,9-11H,1H3,(H,12,13)
InChIKeyPZUVMRNPBFAFJY-UHFFFAOYSA-N
MW247.23 g/mol
LogP-0.30
Rot. Bonds3

About 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid

4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid (PubChem CID 170855730) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
PubChem CID170855730
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C8H9NO6S/c1-9-16(14,15)7-3-6(11)5(10)2-4(7)8(12)13/h2-3,9-11H,1H3,(H,12,13)
InChIKeyPZUVMRNPBFAFJY-UHFFFAOYSA-N
XLogP-0.30
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid?
The IUPAC name of 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid (CID 170855730) is 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(O)c(O)cc1C(=O)O.
What is the InChIKey of 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid?
The InChIKey is PZUVMRNPBFAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c1-9-16(14,15)7-3-6(11)5(10)2-4(7)8(12)13/h2-3,9-11H,1H3,(H,12,13).
What are the key properties of 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid?
4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid has a molecular weight of 247.23 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 170855730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).