5-(4-methanesulfonylphenoxy)pentanoic acid

• ChemBase ID: 264905
• Molecular Formular: C12H16O5S
• Molecular Mass: 272.31744
• Monoisotopic Mass: 272.07184461
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H16O5S/c1-18(15,16)11-7-5-10(6-8-11)17-9-3-2-4-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
• InChIKey: PPVKOJFNJCZUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenoxy)pentanoic acid
• IUPAC Traditional name: 5-(4-methanesulfonylphenoxy)pentanoic acid
• Synonyms: 5-(4-methanesulfonylphenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD12066111
• PubChem SID: 164320815
• PubChem CID: 43806780

CALCULATED PROPERTIES

• Acid pKa: 3.8273034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57172054
• LogD (pH = 7.4): -2.1455216
• Log P: 1.104109
• Molar Refractivity: 66.6648 cm^3
• Polarizability: 26.775002 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%