2-methyl-5-(pyrrolidine-1-sulfonyl)furan-3-carboxylic acid

• ChemBase ID: 91953
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: o1c(cc(c1C)C(=O)O)S(=O)(=O)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13NO5S/c1-7-8(10(12)13)6-9(16-7)17(14,15)11-4-2-3-5-11/h6H,2-5H2,1H3,(H,12,13)
• InChIKey: QOGZFCGDYUTGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(pyrrolidine-1-sulfonyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(pyrrolidine-1-sulfonyl)furan-3-carboxylic acid
• Synonyms: 2-Methyl-5-(pyrrolidinosulphonyl)furan-3-carboxylic acid 95%

Database IDs

• CAS Number: 306936-43-6
• MDL Number: MFCD02180785
• PubChem SID: 162078651
• PubChem CID: 2736947

CALCULATED PROPERTIES

• Acid pKa: 4.0896153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90454984
• LogD (pH = 7.4): -2.586331
• Log P: 0.5191069
• Molar Refractivity: 59.7229 cm^3
• Polarizability: 23.41978 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185°C

Safety Information

• Storage Warning: Irritant