2-[3-(chlorosulfonyl)-2,6-dimethylphenoxy]acetic acid

• ChemBase ID: 268120
• Molecular Formular: C10H11ClO5S
• Molecular Mass: 278.70934
• Monoisotopic Mass: 278.00157213
• SMILES: S(=O)(=O)(c1c(c(OCC(=O)O)c(cc1)C)C)Cl
• Canonical SMILES: OC(=O)COc1c(C)ccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO5S/c1-6-3-4-8(17(11,14)15)7(2)10(6)16-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: NYYCVCUBZGTFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chlorosulfonyl)-2,6-dimethylphenoxy]acetic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-2,6-dimethylphenoxyacetic acid
• Synonyms: 2-[3-(chlorosulfonyl)-2,6-dimethylphenoxy]acetic acid

Database IDs

• MDL Number: MFCD16547725
• PubChem SID: 164324030
• PubChem CID: 47003227

CALCULATED PROPERTIES

• Acid pKa: 2.7576554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41074997
• LogD (pH = 7.4): -1.2305129
• Log P: 2.2667036
• Molar Refractivity: 62.8824 cm^3
• Polarizability: 24.949577 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%