5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 269177
• Molecular Formular: C8H11NO5S
• Molecular Mass: 233.24164
• Monoisotopic Mass: 233.03579346
• SMILES: c1(c(oc(c1)CNS(=O)(=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(oc1C)CNS(=O)(=O)C
• InChI: InChI=1S/C8H11NO5S/c1-5-7(8(10)11)3-6(14-5)4-9-15(2,12)13/h3,9H,4H2,1-2H3,(H,10,11)
• InChIKey: MJGREDLUUOXZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD12779398
• PubChem SID: 164325087
• PubChem CID: 50987628

CALCULATED PROPERTIES

• Acid pKa: 4.128726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0560772
• LogD (pH = 7.4): -3.7512863
• Log P: -0.66970944
• Molar Refractivity: 52.373 cm^3
• Polarizability: 20.516045 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%