methyl 5-(chlorosulfonyl)-2-methylfuran-3-carboxylate

• ChemBase ID: 91943
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: o1c(cc(c1C)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1cc(oc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO5S/c1-4-5(7(9)12-2)3-6(13-4)14(8,10)11/h3H,1-2H3
• InChIKey: TXBNAYVBYGGPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-2-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-2-methylfuran-3-carboxylate
• Synonyms: Methyl 5-(chlorosulphonyl)-2-methylfuran-3-carboxylate; 5-(Chlorosulphonyl)-3-(methoxycarbonyl)-2-methylfuran; Methyl 5-(chlorosulphonyl)-2-methyl-3-furoate 95+%; methyl 5-(chlorosulfonyl)-2-methyl-3-furoate; methyl 5-(chlorosulfonyl)-2-methylfuran-3-carboxylate

Database IDs

• CAS Number: 306936-35-6
• MDL Number: MFCD02180742
• PubChem SID: 162078641
• PubChem CID: 2736846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3521236
• LogD (pH = 7.4): 1.3521236
• Log P: 1.3521236
• Molar Refractivity: 49.1939 cm^3
• Polarizability: 19.742529 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-27°C
• Hydrophobicity(logP): -0.186

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: 95%