3-(chlorosulfonyl)-4-iodobenzoic acid

• ChemBase ID: 259009
• Molecular Formular: C7H4ClIO4S
• Molecular Mass: 346.52673
• Monoisotopic Mass: 345.85635529
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1I)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)I
• InChI: InChI=1S/C7H4ClIO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
• InChIKey: YSVCWSFJQFGRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-iodobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-iodobenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-iodobenzoic acid

Database IDs

• MDL Number: MFCD09046331
• PubChem SID: 164314919
• PubChem CID: 16773963

CALCULATED PROPERTIES

• Acid pKa: 3.7049618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7120631
• LogD (pH = 7.4): -0.79739136
• Log P: 2.5060763
• Molar Refractivity: 60.8709 cm^3
• Polarizability: 24.345285 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%