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

• ChemBase ID: 267824
• Molecular Formular: C9H8ClFO5S
• Molecular Mass: 282.6732232
• Monoisotopic Mass: 281.97650026
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCC(=O)O)F)Cl
• Canonical SMILES: OC(=O)CCOc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClFO5S/c10-17(14,15)6-1-2-8(7(11)5-6)16-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: BZZFKVDPJBRAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09935675
• PubChem SID: 164323734
• PubChem CID: 24696969

CALCULATED PROPERTIES

• Acid pKa: 2.8022947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0193185
• LogD (pH = 7.4): -1.8742893
• Log P: 1.6195755
• Molar Refractivity: 57.7158 cm^3
• Polarizability: 23.115364 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%