4-amino-3-bromobenzenesulfonic acid

C6H6BrNO3S — CID 18398323

IUPAC4-amino-3-bromobenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C6H6BrNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)
InChIKeyCVYDAAGFDZATJD-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.28
Rot. Bonds1

About 4-amino-3-bromobenzenesulfonic acid

4-amino-3-bromobenzenesulfonic acid (PubChem CID 18398323) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is 4-amino-3-bromobenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-bromobenzenesulfonic acid
PubChem CID18398323
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name4-amino-3-bromobenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C6H6BrNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)
InChIKeyCVYDAAGFDZATJD-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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Related Compounds

potassium 2-amino-5-sulfobenzoate
CID 101305590
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
sodium;4-amino-3,5-dibromobenzenesulfonic acid;hydride
CID 173102273
4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
CID 65309900
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484
2-bromo-4-morpholin-4-ylsulfonylaniline
CID 54850283
4-amino-3-ethenylbenzenesulfonic acid
CID 59131566
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromobenzenesulfonic acid?
The IUPAC name of 4-amino-3-bromobenzenesulfonic acid (CID 18398323) is 4-amino-3-bromobenzenesulfonic acid.
What is the SMILES notation for 4-amino-3-bromobenzenesulfonic acid?
The canonical SMILES for 4-amino-3-bromobenzenesulfonic acid is Nc1ccc(S(=O)(=O)O)cc1Br.
What is the InChIKey of 4-amino-3-bromobenzenesulfonic acid?
The InChIKey is CVYDAAGFDZATJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11).
What are the key properties of 4-amino-3-bromobenzenesulfonic acid?
4-amino-3-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 4-amino-3-bromobenzenesulfonic acid is sourced from PubChem (CID 18398323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).