3-aminobenzenesulfonic acid

C6H7NO3S — CID 8474

IUPAC3-aminobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyZAJAQTYSTDTMCU-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.52
Rot. Bonds1

About 3-aminobenzenesulfonic acid

3-aminobenzenesulfonic acid (PubChem CID 8474) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid
PubChem CID8474
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name3-aminobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyZAJAQTYSTDTMCU-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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Related Compounds

Sulfanilamide
CID 5333
Sulfanilic acid
CID 8479
Sodium sulfanilate
CID 23664644
2-Aminobenzenesulfonic acid
CID 6926
2-Aminobenzenesulfonamide
CID 72894
Benzenesulfonamide, 3-amino-
CID 7377
3,3'-Sulphonyldianiline
CID 11741
2,4-Diaminobenzenesulfonic acid
CID 66623
4-Hydrazinobenzenesulfonic acid
CID 66825
Benzenesulfonamide, 3-amino-N-phenyl-
CID 66454
3-Nitrobenzenesulfonic acid
CID 7387
5-Amino-2-methylbenzenesulfonic acid
CID 67054

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid?
The IUPAC name of 3-aminobenzenesulfonic acid (CID 8474) is 3-aminobenzenesulfonic acid.
What is the SMILES notation for 3-aminobenzenesulfonic acid?
The canonical SMILES for 3-aminobenzenesulfonic acid is Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid?
The InChIKey is ZAJAQTYSTDTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10).
What are the key properties of 3-aminobenzenesulfonic acid?
3-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 3-aminobenzenesulfonic acid is sourced from PubChem (CID 8474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).