4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid

• ChemBase ID: 262550
• Molecular Formular: C6H5ClO5S
• Molecular Mass: 224.6189
• Monoisotopic Mass: 223.95462194
• SMILES: c1(S(=O)(=O)Cl)cc(oc1C)C(=O)O
• Canonical SMILES: OC(=O)c1oc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H5ClO5S/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: QRSZZLROOTWVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09803014
• PubChem SID: 164318460
• PubChem CID: 24688429

CALCULATED PROPERTIES

• Acid pKa: 3.122777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5125434
• LogD (pH = 7.4): -2.6211293
• Log P: 0.8369397
• Molar Refractivity: 45.049 cm^3
• Polarizability: 17.724133 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.412

Product Information

• Purity: 95%