4-bromo-5-(chlorosulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 240623
• Molecular Formular: C8H6BrClO5S
• Molecular Mass: 329.55224
• Monoisotopic Mass: 327.88078397
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)OC)C(=O)O)Cl
• Canonical SMILES: COc1cc(Br)c(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6BrClO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: GAFUXRFGHZXDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(chlorosulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-bromo-5-(chlorosulfonyl)-2-methoxybenzoic acid
• Synonyms: 4-bromo-5-(chlorosulfonyl)-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD22421777
• PubChem SID: 164296533
• PubChem CID: 22101454

CALCULATED PROPERTIES

• Acid pKa: 3.3273985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031389333
• LogD (pH = 7.4): -1.2319391
• Log P: 2.188213
• Molar Refractivity: 61.5944 cm^3
• Polarizability: 24.524805 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.524

Product Information

• Purity: 95%