2-[4-(chlorosulfonyl)-2-methylphenoxy]acetic acid

• ChemBase ID: 264933
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)C)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: DCINLXKBUPEILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chlorosulfonyl)-2-methylphenoxy]acetic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2-methylphenoxyacetic acid
• Synonyms: 2-[4-(chlorosulfonyl)-2-methylphenoxy]acetic acid

Database IDs

• MDL Number: MFCD09933875
• PubChem SID: 164320843
• PubChem CID: 18448407

CALCULATED PROPERTIES

• Acid pKa: 2.5580246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0893265
• LogD (pH = 7.4): -1.755542
• Log P: 1.7532823
• Molar Refractivity: 57.8412 cm^3
• Polarizability: 23.204561 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%