3-amino-5-bromobenzene-1-sulfonic acid

• ChemBase ID: 284850
• Molecular Formular: C6H6BrNO3S
• Molecular Mass: 252.08574
• Monoisotopic Mass: 250.92517606
• SMILES: S(=O)(=O)(c1cc(cc(c1)Br)N)O
• Canonical SMILES: Nc1cc(Br)cc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H6BrNO3S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: WMZUEDLYTCGKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-5-bromobenzenesulfonic acid
• Synonyms: 3-amino-5-bromobenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD21602466
• PubChem SID: 180670381
• PubChem CID: 73994646

CALCULATED PROPERTIES

• Acid pKa: -3.9848793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2140168
• LogD (pH = 7.4): -1.2814869
• Log P: 0.8714684
• Molar Refractivity: 49.0037 cm^3
• Polarizability: 19.149426 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.729

Product Information

• Purity: 95%