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

• ChemBase ID: 267890
• Molecular Formular: C11H13ClO5S
• Molecular Mass: 292.73592
• Monoisotopic Mass: 292.0172222
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCCC(=O)O)C)Cl
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO5S/c1-8-7-9(18(12,15)16)4-5-10(8)17-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: LPTGLVJVIRFFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09928688
• PubChem SID: 164323800
• PubChem CID: 24690516

CALCULATED PROPERTIES

• Acid pKa: 3.5239787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3103462
• LogD (pH = 7.4): -1.0891286
• Log P: 2.2789562
• Molar Refractivity: 67.2956 cm^3
• Polarizability: 26.833971 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%