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

• ChemBase ID: 77573
• Molecular Formular: C15H16ClNO4S
• Molecular Mass: 341.80984
• Monoisotopic Mass: 341.04885668
• SMILES: n1(c2ccccc2)c(c(S(=O)(=O)Cl)c(c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1S(=O)(=O)Cl)C)c1ccccc1
• InChI: InChI=1S/C15H16ClNO4S/c1-4-21-15(18)13-10(2)17(12-8-6-5-7-9-12)11(3)14(13)22(16,19)20/h5-9H,4H2,1-3H3
• InChIKey: BVFOSADNTRNLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(chlorosulfonyl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(chlorosulfonyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• Synonyms: Ethyl 3-chlorosulphonyl-2,5-dimethyl-1-phenylpyrrole-4-carboxylate 95%

Database IDs

• MDL Number: MFCD01934796
• PubChem SID: 162042445
• PubChem CID: 2736397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534
• LogD (pH = 7.4): 3.0534
• Log P: 3.0534
• Molar Refractivity: 97.0779 cm^3
• Polarizability: 34.169884 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85°C

Safety Information

• Storage Warning: Irritant