2-bromo-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 231709
• Molecular Formular: C7H4BrClO4S
• Molecular Mass: 299.52626
• Monoisotopic Mass: 297.87021929
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: ZZSQGLFOZUQDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(chlorosulfonyl)benzoic acid
• Synonyms: 2-Bromo-5-chlorosulfonyl-benzoic acid

Database IDs

• CAS Number: 3285-31-2
• MDL Number: MFCD01208090
• PubChem SID: 164287619
• PubChem CID: 3427298

CALCULATED PROPERTIES

• Acid pKa: 2.9077654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19997066
• LogD (pH = 7.4): -1.1386846
• Log P: 2.3458843
• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.957952 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%