4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid

• ChemBase ID: 262069
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: c1(c(c(oc1C)C)C(=O)O)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1c(C)oc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H7ClO5S/c1-3-5(7(9)10)6(4(2)13-3)14(8,11)12/h1-2H3,(H,9,10)
• InChIKey: HQGKSNBJJARVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD09805951
• PubChem SID: 164317979
• PubChem CID: 17988055

CALCULATED PROPERTIES

• Acid pKa: 3.9592166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43217474
• LogD (pH = 7.4): -2.0654933
• Log P: 1.1164999
• Molar Refractivity: 50.3212 cm^3
• Polarizability: 19.448473 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%