2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid

• ChemBase ID: 58686
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: c1c(c(cc(c1)CC(=O)O)S(=O)(=O)Cl)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)CC(=O)O
• InChI: InChI=1S/C9H9ClO5S/c1-15-7-3-2-6(5-9(11)12)4-8(7)16(10,13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: FYIDPDFPNMMBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid
• IUPAC Traditional name: [3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid
• Synonyms: [3-(Chlorosulfonyl)-4-methoxyphenyl]acetic acid; 2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid

Database IDs

• CAS Number: 104967-35-3
• MDL Number: MFCD09050452
• PubChem SID: 162063449
• PubChem CID: 13522065

CALCULATED PROPERTIES

• Acid pKa: 2.8671608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1823485
• LogD (pH = 7.4): -2.0887673
• Log P: 1.3996259
• Molar Refractivity: 58.023 cm^3
• Polarizability: 23.27409 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.639

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%