5-(methylsulfamoyl)furan-3-carboxylic acid

• ChemBase ID: 242855
• Molecular Formular: C6H7NO5S
• Molecular Mass: 205.18848
• Monoisotopic Mass: 205.00449333
• SMILES: S(=O)(=O)(c1cc(co1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1occ(c1)C(=O)O
• InChI: InChI=1S/C6H7NO5S/c1-7-13(10,11)5-2-4(3-12-5)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: KXSQYNZCXFSVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfamoyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(methylsulfamoyl)furan-3-carboxylic acid
• Synonyms: 5-(methylsulfamoyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD22578529
• PubChem SID: 164298765
• PubChem CID: 71757096

CALCULATED PROPERTIES

• Acid pKa: 4.2664404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5666872
• LogD (pH = 7.4): -3.3565254
• Log P: -0.3099279
• Molar Refractivity: 42.1355 cm^3
• Polarizability: 16.959278 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%