2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid

C13H10BrNO4S — CID 18931678

IUPAC2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid
SMILESNc1c(-c2cccc(C=O)c2)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C13H10BrNO4S/c14-10-5-11(9-3-1-2-8(4-9)7-16)13(15)12(6-10)20(17,18)19/h1-7H,15H2,(H,17,18,19)
InChIKeyXBQRTPKSJKZHLN-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.76
Rot. Bonds3

About 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid

2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid (PubChem CID 18931678) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid
PubChem CID18931678
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid
SMILESNc1c(-c2cccc(C=O)c2)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C13H10BrNO4S/c14-10-5-11(9-3-1-2-8(4-9)7-16)13(15)12(6-10)20(17,18)19/h1-7H,15H2,(H,17,18,19)
InChIKeyXBQRTPKSJKZHLN-UHFFFAOYSA-N
XLogP2.76
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-bromo-3-(3-formylphenyl)benzenesulfonic acid?
The IUPAC name of 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid (CID 18931678) is 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid is Nc1c(-c2cccc(C=O)c2)cc(Br)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid?
The InChIKey is XBQRTPKSJKZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-10-5-11(9-3-1-2-8(4-9)7-16)13(15)12(6-10)20(17,18)19/h1-7H,15H2,(H,17,18,19).
What are the key properties of 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid?
2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid has a molecular weight of 356.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-(3-formylphenyl)benzenesulfonic acid is sourced from PubChem (CID 18931678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).