4-(2-acetyl-5-methoxyphenoxy)thiane-4-carboxylic acid

• ChemBase ID: 707294
• Molecular Formular: C15H18O5S
• Molecular Mass: 310.36542
• Monoisotopic Mass: 310.08749468
• SMILES: c1(c(ccc(c1)OC)C(=O)C)OC1(C(=O)O)CCSCC1
• Canonical SMILES: COc1ccc(c(c1)OC1(CCSCC1)C(=O)O)C(=O)C
• InChI: InChI=1S/C15H18O5S/c1-10(16)12-4-3-11(19-2)9-13(12)20-15(14(17)18)5-7-21-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,17,18)
• InChIKey: VPTLVNIYADNGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-acetyl-5-methoxyphenoxy)thiane-4-carboxylic acid
• IUPAC Traditional name: 4-(2-acetyl-5-methoxyphenoxy)thiane-4-carboxylic acid
• Synonyms: 4-(2-acetyl-5-methoxyphenoxy)tetrahydro-2H-thiopyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.346668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36413836
• LogD (pH = 7.4): -1.6414484
• Log P: 1.7743415
• Molar Refractivity: 79.9647 cm^3
• Polarizability: 31.203514 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.52
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8