2-[4-(1,3-dithiolan-2-yl)phenoxy]acetic acid

• ChemBase ID: 245605
• Molecular Formular: C11H12O3S2
• Molecular Mass: 256.34118
• Monoisotopic Mass: 256.02278624
• SMILES: C1(SCCS1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C11H12O3S2/c12-10(13)7-14-9-3-1-8(2-4-9)11-15-5-6-16-11/h1-4,11H,5-7H2,(H,12,13)
• InChIKey: LQUMXSSIHJIHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)phenoxyacetic acid
• Synonyms: [4-(1,3-dithiolan-2-yl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD06655307
• PubChem SID: 164301515
• PubChem CID: 4961854

CALCULATED PROPERTIES

• Acid pKa: 3.384401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25732374
• LogD (pH = 7.4): -1.0469991
• Log P: 2.3598068
• Molar Refractivity: 66.4892 cm^3
• Polarizability: 26.14351 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%