2-(sulfomethylcarbamoyl)benzoic acid

C9H9NO6S — CID 139594819

IUPAC2-(sulfomethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCS(=O)(=O)O
InChIInChI=1S/C9H9NO6S/c11-8(10-5-17(14,15)16)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyDVHCEOYNRXRUCL-UHFFFAOYSA-N
MW259.24 g/mol
LogP-0.04
Rot. Bonds4

About 2-(sulfomethylcarbamoyl)benzoic acid

2-(sulfomethylcarbamoyl)benzoic acid (PubChem CID 139594819) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-(sulfomethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(sulfomethylcarbamoyl)benzoic acid
PubChem CID139594819
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name2-(sulfomethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCS(=O)(=O)O
InChIInChI=1S/C9H9NO6S/c11-8(10-5-17(14,15)16)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyDVHCEOYNRXRUCL-UHFFFAOYSA-N
XLogP-0.04
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(sulfomethylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(sulfomethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(sulfomethylcarbamoyl)benzoic acid (CID 139594819) is 2-(sulfomethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(sulfomethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(sulfomethylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)NCS(=O)(=O)O.
What is the InChIKey of 2-(sulfomethylcarbamoyl)benzoic acid?
The InChIKey is DVHCEOYNRXRUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c11-8(10-5-17(14,15)16)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-(sulfomethylcarbamoyl)benzoic acid?
2-(sulfomethylcarbamoyl)benzoic acid has a molecular weight of 259.24 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfomethylcarbamoyl)benzoic acid is sourced from PubChem (CID 139594819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).