5-[(3-chloro-2-fluorophenyl)sulfamoyl]furan-2-carboxylic acid

• ChemBase ID: 272092
• Molecular Formular: C11H7ClFNO5S
• Molecular Mass: 319.6933832
• Monoisotopic Mass: 318.97174923
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)Nc1c(c(Cl)ccc1)F
• Canonical SMILES: OC(=O)c1ccc(o1)S(=O)(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C11H7ClFNO5S/c12-6-2-1-3-7(10(6)13)14-20(17,18)9-5-4-8(19-9)11(15)16/h1-5,14H,(H,15,16)
• InChIKey: DDPFDTXIZWTMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-chloro-2-fluorophenyl)sulfamoyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-chloro-2-fluorophenyl)sulfamoyl]furan-2-carboxylic acid
• Synonyms: 5-[(3-chloro-2-fluorophenyl)sulfamoyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD13466561
• PubChem SID: 164328002
• PubChem CID: 29077673

CALCULATED PROPERTIES

• Acid pKa: 3.0392547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42390344
• LogD (pH = 7.4): -1.8953705
• Log P: 2.0147784
• Molar Refractivity: 66.8118 cm^3
• Polarizability: 26.360617 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%