2-[5-(chlorosulfonyl)-2-methoxyphenyl]acetic acid

• ChemBase ID: 260799
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1cc(CC(=O)O)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1CC(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S/c1-15-8-3-2-7(16(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: VEYWQGXIRSYCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chlorosulfonyl)-2-methoxyphenyl]acetic acid
• IUPAC Traditional name: [5-(chlorosulfonyl)-2-methoxyphenyl]acetic acid
• Synonyms: 2-[5-(chlorosulfonyl)-2-methoxyphenyl]acetic acid

Database IDs

• MDL Number: MFCD09049843
• PubChem SID: 164316709
• PubChem CID: 16777387

CALCULATED PROPERTIES

• Acid pKa: 2.8418362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2046896
• LogD (pH = 7.4): -2.090993
• Log P: 1.3996259
• Molar Refractivity: 58.023 cm^3
• Polarizability: 23.270687 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.639

Product Information

• Purity: 95%