2-methyl-5-sulfamoylfuran-3-carboxylic acid

• ChemBase ID: 236446
• Molecular Formular: C6H7NO5S
• Molecular Mass: 205.18848
• Monoisotopic Mass: 205.00449333
• SMILES: S(=O)(=O)(c1cc(c(o1)C)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO5S/c1-3-4(6(8)9)2-5(12-3)13(7,10)11/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: CELQRFDDSWCLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-sulfamoylfuran-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-sulfamoylfuran-3-carboxylic acid
• Synonyms: 2-methyl-5-sulfamoylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD19302200
• PubChem SID: 164292356
• PubChem CID: 44720482

CALCULATED PROPERTIES

• Acid pKa: 4.0898523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7578127
• LogD (pH = 7.4): -3.467505
• Log P: -0.33404267
• Molar Refractivity: 42.3885 cm^3
• Polarizability: 16.893597 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.173

Product Information

• Purity: 95%