5-(methanesulfonylmethyl)furan-2-carboxylic acid

• ChemBase ID: 267999
• Molecular Formular: C7H8O5S
• Molecular Mass: 204.20042
• Monoisotopic Mass: 204.00924436
• SMILES: S(=O)(=O)(Cc1oc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(o1)CS(=O)(=O)C
• InChI: InChI=1S/C7H8O5S/c1-13(10,11)4-5-2-3-6(12-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: QNSYEJUUFPWONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11557262
• PubChem SID: 164323909
• PubChem CID: 33778570

CALCULATED PROPERTIES

• Acid pKa: 3.1140163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1441045
• LogD (pH = 7.4): -4.2458644
• Log P: -0.78647876
• Molar Refractivity: 44.1736 cm^3
• Polarizability: 17.608704 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.811

Product Information

• Purity: 95%