3-[4-(chlorosulfonyl)-2-methylphenoxy]propanoic acid

• ChemBase ID: 265178
• Molecular Formular: C10H11ClO5S
• Molecular Mass: 278.70934
• Monoisotopic Mass: 278.00157213
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCC(=O)O)C)Cl
• Canonical SMILES: OC(=O)CCOc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO5S/c1-7-6-8(17(11,14)15)2-3-9(7)16-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: DSPOCWCVUVRRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chlorosulfonyl)-2-methylphenoxy]propanoic acid
• IUPAC Traditional name: 3-[4-(chlorosulfonyl)-2-methylphenoxy]propanoic acid
• Synonyms: 3-[4-(chlorosulfonyl)-2-methylphenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09944876
• PubChem SID: 164321088
• PubChem CID: 24705475

CALCULATED PROPERTIES

• Acid pKa: 3.093186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38664958
• LogD (pH = 7.4): -1.4721322
• Log P: 1.990295
• Molar Refractivity: 62.5406 cm^3
• Polarizability: 25.017649 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%