3-[2-chloro-4-(chlorosulfonyl)phenoxy]propanoic acid

• ChemBase ID: 267683
• Molecular Formular: C9H8Cl2O5S
• Molecular Mass: 299.12782
• Monoisotopic Mass: 297.94694972
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCOc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8Cl2O5S/c10-7-5-6(17(11,14)15)1-2-8(7)16-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: VABMYXZAACBXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941431
• PubChem SID: 164323593
• PubChem CID: 24702282

CALCULATED PROPERTIES

• Acid pKa: 2.8403552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52469915
• LogD (pH = 7.4): -1.409827
• Log P: 2.0809183
• Molar Refractivity: 62.3042 cm^3
• Polarizability: 25.26833 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%