5-(dimethylsulfamoyl)furan-2-carboxylic acid

• ChemBase ID: 256460
• Molecular Formular: C7H9NO5S
• Molecular Mass: 219.21506
• Monoisotopic Mass: 219.02014339
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(o1)C(=O)O)C
• InChI: InChI=1S/C7H9NO5S/c1-8(2)14(11,12)6-4-3-5(13-6)7(9)10/h3-4H,1-2H3,(H,9,10)
• InChIKey: YNURVCAXNLHGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)furan-2-carboxylic acid
• Synonyms: 5-[(dimethylamino)sulfonyl]-2-furoic acid

Database IDs

• MDL Number: MFCD01818408
• PubChem SID: 164312370
• PubChem CID: 3823388

CALCULATED PROPERTIES

• Acid pKa: 3.0404196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5918517
• LogD (pH = 7.4): -3.6358438
• Log P: -0.16625072
• Molar Refractivity: 46.9097 cm^3
• Polarizability: 18.761465 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%