4-[2-chloro-4-(chlorosulfonyl)phenoxy]butanoic acid

• ChemBase ID: 267245
• Molecular Formular: C10H10Cl2O5S
• Molecular Mass: 313.1544
• Monoisotopic Mass: 311.96259978
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCCCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10Cl2O5S/c11-8-6-7(18(12,15)16)3-4-9(8)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: UKSQVSZVYCKHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09950718
• PubChem SID: 164323155
• PubChem CID: 24710889

CALCULATED PROPERTIES

• Acid pKa: 3.1571014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05209473
• LogD (pH = 7.4): -1.0831087
• Log P: 2.3695796
• Molar Refractivity: 67.0592 cm^3
• Polarizability: 27.075129 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%