2,5-dimethylfuran-3-sulfonyl chloride

• ChemBase ID: 90244
• Molecular Formular: C6H7ClO3S
• Molecular Mass: 194.63598
• Monoisotopic Mass: 193.98044276
• SMILES: o1c(c(S(=O)(=O)Cl)cc1C)C
• Canonical SMILES: Cc1oc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H7ClO3S/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3
• InChIKey: PIXAQZAVANAGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylfuran-3-sulfonyl chloride
• IUPAC Traditional name: 2,5-dimethylfuran-3-sulfonyl chloride
• Synonyms: 2,5-dimethyl-3-furansulfonyl chloride; 2,5-Dimethylfuran-3-sulphonyl chloride; 2,5-dimethylfuran-3-sulfonyl chloride

Database IDs

• CAS Number: 166964-26-7
• MDL Number: MFCD04115370
• PubChem SID: 162077081
• PubChem CID: 2795024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.458917
• LogD (pH = 7.4): 1.458917
• Log P: 1.458917
• Molar Refractivity: 43.065 cm^3
• Polarizability: 16.927816 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.344

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%