ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 80736
• Molecular Formular: C9H12ClNO4S
• Molecular Mass: 265.71388
• Monoisotopic Mass: 265.01755655
• SMILES: S(=O)(=O)(c1c([nH]c(c1C)C(=O)OCC)C)Cl
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3
• InChIKey: IRBVAHDFENUACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate; 2,4-Dimethyl-5-(ethoxycarbonyl)-1H-pyrrole-3-sulphonyl chloride; Ethyl 4-(chlorosulphonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 368869-88-9
• MDL Number: MFCD03407326
• PubChem SID: 162067856
• PubChem CID: 2776544

CALCULATED PROPERTIES

• Acid pKa: 8.303337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9921029
• LogD (pH = 7.4): 1.9481745
• Log P: 1.9927018
• Molar Refractivity: 61.8533 cm^3
• Polarizability: 24.043093 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.68

Safety Information

• Storage Warning: Corrosive/Store under Nitrogen

Product Information

• Purity: 95%; 97%