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

• ChemBase ID: 267886
• Molecular Formular: C10H10ClFO5S
• Molecular Mass: 296.6998032
• Monoisotopic Mass: 295.99215032
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCCC(=O)O)F)Cl
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClFO5S/c11-18(15,16)7-3-4-9(8(12)6-7)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: GAJJWMGAJLYABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09940779
• PubChem SID: 164323796
• PubChem CID: 24701680

CALCULATED PROPERTIES

• Acid pKa: 3.1341028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43070465
• LogD (pH = 7.4): -1.5480963
• Log P: 1.9082367
• Molar Refractivity: 62.4708 cm^3
• Polarizability: 24.914108 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.149

Product Information

• Purity: 95%