2-aminobenzenesulfonic acid

C6H7NO3S — CID 6926

IUPAC2-aminobenzenesulfonic acid
SMILESNc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyZMCHBSMFKQYNKA-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.52
Rot. Bonds1

About 2-aminobenzenesulfonic acid

2-aminobenzenesulfonic acid (PubChem CID 6926) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-aminobenzenesulfonic acid.

Molecular Properties

Compound Name2-aminobenzenesulfonic acid
PubChem CID6926
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name2-aminobenzenesulfonic acid
SMILESNc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyZMCHBSMFKQYNKA-UHFFFAOYSA-N
XLogP0.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfonic acid?
The IUPAC name of 2-aminobenzenesulfonic acid (CID 6926) is 2-aminobenzenesulfonic acid.
What is the SMILES notation for 2-aminobenzenesulfonic acid?
The canonical SMILES for 2-aminobenzenesulfonic acid is Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-aminobenzenesulfonic acid?
The InChIKey is ZMCHBSMFKQYNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10).
What are the key properties of 2-aminobenzenesulfonic acid?
2-aminobenzenesulfonic acid has a molecular weight of 173.19 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfonic acid is sourced from PubChem (CID 6926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).