5-chloro-2-hydroxy-3-iodobenzoic acid

• ChemBase ID: 120403
• Molecular Formular: C7H4ClIO3
• Molecular Mass: 298.46233
• Monoisotopic Mass: 297.88936967
• SMILES: c1(c(c(cc(c1)Cl)I)O)C(=O)O
• Canonical SMILES: Clc1cc(I)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4ClIO3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
• InChIKey: FJFVPSQQCQZHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-iodobenzoic acid
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-iodobenzoic acid
• Synonyms: 5-chloro-2-hydroxy-3-iodobenzoic acid

Database IDs

• PubChem SID: 162214756
• PubChem CID: 929387

CALCULATED PROPERTIES

• Acid pKa: 2.4547384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5877805
• LogD (pH = 7.4): -0.0031648271
• Log P: 3.5102525
• Molar Refractivity: 53.4624 cm^3
• Polarizability: 20.705406 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true