2,4-dichloro-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228482
• Molecular Formular: C11H11Cl2NO5S
• Molecular Mass: 340.17974
• Monoisotopic Mass: 338.97349882
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H11Cl2NO5S/c12-8-6-9(13)10(5-7(8)11(15)16)20(17,18)14-1-3-19-4-2-14/h5-6H,1-4H2,(H,15,16)
• InChIKey: WMSHTRGJCJVTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2,4-Dichloro-5-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00739271
• PubChem SID: 164284392
• PubChem CID: 720860

CALCULATED PROPERTIES

• Acid pKa: 2.7988474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9680899
• LogD (pH = 7.4): -1.8203346
• Log P: 1.6738005
• Molar Refractivity: 73.9496 cm^3
• Polarizability: 29.376951 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%