methyl 5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 91949
• Molecular Formular: C7H8ClNO4S
• Molecular Mass: 237.66072
• Monoisotopic Mass: 236.98625642
• SMILES: n1(c(ccc1C(=O)OC)S(=O)(=O)Cl)C
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S/c1-9-5(7(10)13-2)3-4-6(9)14(8,11)12/h3-4H,1-2H3
• InChIKey: AKPDQZQBPBSNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-1-methylpyrrole-2-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-2-sulphonyl chloride; 2-(Chlorosulphonyl)-5-(methoxycarbonyl)-1-methyl-1H-pyrrole; Methyl 5-(chlorosulphonyl)-1-methyl-1H-pyrrole-2-carboxylate; methyl 5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 306936-53-8
• MDL Number: MFCD02180789
• PubChem SID: 162078647
• PubChem CID: 2736899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2358781
• LogD (pH = 7.4): 1.2358781
• Log P: 1.2358781
• Molar Refractivity: 51.0638 cm^3
• Polarizability: 20.48822 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

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

Product Information

• Purity: 95%; 98%