methyl 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylate

• ChemBase ID: 91940
• Molecular Formular: C8H9ClO5S
• Molecular Mass: 252.67206
• Monoisotopic Mass: 251.98592207
• SMILES: o1c(c(S(=O)(=O)Cl)c(c1C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)oc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H9ClO5S/c1-4-6(8(10)13-3)7(5(2)14-4)15(9,11)12/h1-3H3
• InChIKey: WVFXKTRRLNPSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylate
• Synonyms: Methyl 4-(chlorosulphonyl)-2,5-dimethylfuran-3-carboxylate; Methyl 4-(chlorosulphonyl)-2,5-dimethyl-3-furoate 95+%; methyl 4-(chlorosulfonyl)-2,5-dimethyl-3-furoate

Database IDs

• CAS Number: 306936-34-5
• MDL Number: MFCD02180739
• PubChem SID: 162078638
• PubChem CID: 2736843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.462394
• LogD (pH = 7.4): 1.462394
• Log P: 1.462394
• Molar Refractivity: 55.0903 cm^3
• Polarizability: 21.472853 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C°C; 69 - 71°C
• Hydrophobicity(logP): 0.313

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%