5-(methanesulfonamidomethyl)furan-2-carboxylic acid

• ChemBase ID: 236406
• Molecular Formular: C7H9NO5S
• Molecular Mass: 219.21506
• Monoisotopic Mass: 219.02014339
• SMILES: S(=O)(=O)(NCc1oc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(o1)CNS(=O)(=O)C
• InChI: InChI=1S/C7H9NO5S/c1-14(11,12)8-4-5-2-3-6(13-5)7(9)10/h2-3,8H,4H2,1H3,(H,9,10)
• InChIKey: PZAFCXGNXMLRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonamidomethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(methanesulfonamidomethyl)furan-2-carboxylic acid
• Synonyms: 5-(methanesulfonamidomethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD22196580
• PubChem SID: 164292316
• PubChem CID: 71755703

CALCULATED PROPERTIES

• Molar Refractivity: 47.1008 cm^3
• Polarizability: 18.781164 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1141348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3067944
• LogD (pH = 7.4): -4.4095564
• Log P: -0.94926965

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.271

Product Information

• Purity: 95%