5-bromo-3-(chlorosulfonyl)-2-methylbenzoic acid

• ChemBase ID: 285801
• Molecular Formular: C8H6BrClO4S
• Molecular Mass: 313.55284
• Monoisotopic Mass: 311.88586935
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)Br)C)Cl
• Canonical SMILES: Brc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6BrClO4S/c1-4-6(8(11)12)2-5(9)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: DYXQGRGSYBJEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(chlorosulfonyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-bromo-3-(chlorosulfonyl)-2-methylbenzoic acid
• Synonyms: 5-bromo-3-(chlorosulfonyl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD21214994
• PubChem SID: 180671332
• PubChem CID: 65306329

CALCULATED PROPERTIES

• Acid pKa: 3.5097065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8769648
• LogD (pH = 7.4): -0.51315814
• Log P: 2.8593059
• Molar Refractivity: 60.1724 cm^3
• Polarizability: 23.673395 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%