2-[2-chloro-4-(chlorosulfonyl)phenoxy]acetic acid

• ChemBase ID: 266561
• Molecular Formular: C8H6Cl2O5S
• Molecular Mass: 285.10124
• Monoisotopic Mass: 283.93129965
• SMILES: S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)Cl)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O5S/c9-6-3-5(16(10,13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: AQASVWNEUNDYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-4-(chlorosulfonyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-chloro-4-(chlorosulfonyl)phenoxyacetic acid
• Synonyms: 2-[2-chloro-4-(chlorosulfonyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09938465
• PubChem SID: 164322471
• PubChem CID: 21907805

CALCULATED PROPERTIES

• Acid pKa: 2.2938492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1937269
• LogD (pH = 7.4): -1.6742047
• Log P: 1.8439056
• Molar Refractivity: 57.6048 cm^3
• Polarizability: 23.46583 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%