3-amino-5-bromo-4-fluorobenzenesulfonic acid

C6H5BrFNO3S — CID 168864870

IUPAC3-amino-5-bromo-4-fluorobenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(Br)c1F
InChIInChI=1S/C6H5BrFNO3S/c7-4-1-3(13(10,11)12)2-5(9)6(4)8/h1-2H,9H2,(H,10,11,12)
InChIKeyFDNOIVYUBJISNB-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.42
Rot. Bonds1

About 3-amino-5-bromo-4-fluorobenzenesulfonic acid

3-amino-5-bromo-4-fluorobenzenesulfonic acid (PubChem CID 168864870) has the molecular formula C6H5BrFNO3S and a molecular weight of 270.08 g/mol. Its IUPAC name is 3-amino-5-bromo-4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-bromo-4-fluorobenzenesulfonic acid
PubChem CID168864870
Molecular FormulaC6H5BrFNO3S
Molecular Weight270.08 g/mol
Exact Mass268.92
IUPAC Name3-amino-5-bromo-4-fluorobenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(Br)c1F
InChIInChI=1S/C6H5BrFNO3S/c7-4-1-3(13(10,11)12)2-5(9)6(4)8/h1-2H,9H2,(H,10,11,12)
InChIKeyFDNOIVYUBJISNB-UHFFFAOYSA-N
XLogP1.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.42
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 3-amino-5-bromo-4-fluorobenzenesulfonic acid?
The IUPAC name of 3-amino-5-bromo-4-fluorobenzenesulfonic acid (CID 168864870) is 3-amino-5-bromo-4-fluorobenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-bromo-4-fluorobenzenesulfonic acid?
The canonical SMILES for 3-amino-5-bromo-4-fluorobenzenesulfonic acid is Nc1cc(S(=O)(=O)O)cc(Br)c1F.
What is the InChIKey of 3-amino-5-bromo-4-fluorobenzenesulfonic acid?
The InChIKey is FDNOIVYUBJISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFNO3S/c7-4-1-3(13(10,11)12)2-5(9)6(4)8/h1-2H,9H2,(H,10,11,12).
What are the key properties of 3-amino-5-bromo-4-fluorobenzenesulfonic acid?
3-amino-5-bromo-4-fluorobenzenesulfonic acid has a molecular weight of 270.08 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-4-fluorobenzenesulfonic acid is sourced from PubChem (CID 168864870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).