2-amino-5-bromobenzenesulfonic acid

C6H6BrNO3S — CID 15023615

IUPAC2-amino-5-bromobenzenesulfonic acid
SMILESNc1ccc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyISDHKUXEPQGCGX-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.28
Rot. Bonds1

About 2-amino-5-bromobenzenesulfonic acid

2-amino-5-bromobenzenesulfonic acid (PubChem CID 15023615) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is 2-amino-5-bromobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-bromobenzenesulfonic acid
PubChem CID15023615
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name2-amino-5-bromobenzenesulfonic acid
SMILESNc1ccc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyISDHKUXEPQGCGX-UHFFFAOYSA-N
XLogP1.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.28
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-amino-5-bromobenzenesulfonic acid?
The IUPAC name of 2-amino-5-bromobenzenesulfonic acid (CID 15023615) is 2-amino-5-bromobenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-bromobenzenesulfonic acid?
The canonical SMILES for 2-amino-5-bromobenzenesulfonic acid is Nc1ccc(Br)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-bromobenzenesulfonic acid?
The InChIKey is ISDHKUXEPQGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11).
What are the key properties of 2-amino-5-bromobenzenesulfonic acid?
2-amino-5-bromobenzenesulfonic acid has a molecular weight of 252.09 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromobenzenesulfonic acid is sourced from PubChem (CID 15023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).