3-(2-chloro-4-methanesulfonylphenoxy)benzoic acid

• ChemBase ID: 22488
• Molecular Formular: C14H11ClO5S
• Molecular Mass: 326.75214
• Monoisotopic Mass: 326.00157213
• SMILES: C(=O)(c1cc(ccc1)Oc1c(cc(cc1)S(=O)(=O)C)Cl)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H11ClO5S/c1-21(18,19)11-5-6-13(12(15)8-11)20-10-4-2-3-9(7-10)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: VDUWIGAMOUAEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-methanesulfonylphenoxy)benzoic acid
• IUPAC Traditional name: 3-(2-chloro-4-methanesulfonylphenoxy)benzoic acid
• Synonyms: 3-[(2-Chloro-4-methylsulfonyl)phenoxy]benzoic acid

Database IDs

• MDL Number: MFCD09264551
• PubChem SID: 160985795
• PubChem CID: 26597965

CALCULATED PROPERTIES

• Acid pKa: 3.8231452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8956249
• LogD (pH = 7.4): -0.6761311
• Log P: 2.575469
• Molar Refractivity: 78.3634 cm^3
• Polarizability: 30.948576 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 oC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false