2-chloro-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 164148
• Molecular Formular: C7H4Cl2O4S
• Molecular Mass: 255.07526
• Monoisotopic Mass: 253.92073497
• SMILES: c1c(ccc(c1C(=O)O)Cl)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: CLHNTBSDCJLCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(chlorosulfonyl)benzoic acid
• Synonyms: 2-chloro-5-(chlorosulfonyl)benzoic acid; 3-Carboxy-4-chlorobenzenesulfonyl Chloride; NSC 137839; 2-Chloro-5-chlorosulfonylbenzoic Acid; 2-Chloro-5-chlorosulfonyl-benzoic acid

Database IDs

• CAS Number: 137-64-4
• MDL Number: MFCD00024881
• PubChem SID: 162258283
• PubChem CID: 67306

CALCULATED PROPERTIES

• Acid pKa: 2.7333312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51706153
• LogD (pH = 7.4): -1.3177365
• Log P: 2.1811764
• Molar Refractivity: 52.3132 cm^3
• Polarizability: 20.879856 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ether; Methanol
• Apperance: Light Brown Solid
• Melting Point: 144 - 146°C; 146-148°C
• Hydrophobicity(logP): 0.124

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%; 98%