methyl 5-(chlorosulfonyl)furan-2-carboxylate

• ChemBase ID: 91941
• Molecular Formular: C6H5ClO5S
• Molecular Mass: 224.6189
• Monoisotopic Mass: 223.95462194
• SMILES: o1c(ccc1C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO5S/c1-11-6(8)4-2-3-5(12-4)13(7,9)10/h2-3H,1H3
• InChIKey: JYWNJCAFWPZETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)furan-2-carboxylate
• Synonyms: Methyl 5-(chlorosulphonyl)furan-2-carboxylate; 5-(Methoxycarbonyl)furan-2-sulphonyl chloride; Methyl 5-(chlorosulphonyl)-2-furoate 95%+; methyl 5-(chlorosulfonyl)furan-2-carboxylate; methyl 5-(chlorosulfonyl)-2-furoate

Database IDs

• CAS Number: 69816-05-3
• MDL Number: MFCD02180740
• PubChem SID: 162078639
• PubChem CID: 2736845

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0725634
• Log P: 1.0725634
• Molar Refractivity: 43.9217 cm^3
• Polarizability: 18.01672 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0725634

PROPERTIES

Physical Property

• Boiling Point: 118°C/1mm
• Hydrophobicity(logP): -0.685

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%