ethyl 5-bromo-4-(chlorosulfonyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 238066
• Molecular Formular: C7H7BrClNO4S
• Molecular Mass: 316.55678
• Monoisotopic Mass: 314.89676839
• SMILES: c1(S(=O)(=O)Cl)c([nH]c(c1)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H7BrClNO4S/c1-2-14-7(11)4-3-5(6(8)10-4)15(9,12)13/h3,10H,2H2,1H3
• InChIKey: YQLGDQIYIKMTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4-(chlorosulfonyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-4-(chlorosulfonyl)-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 5-bromo-4-(chlorosulfonyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD22391963
• PubChem SID: 164293976
• PubChem CID: 71756081

CALCULATED PROPERTIES

• Acid pKa: 4.4285526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0301996
• LogD (pH = 7.4): 0.8403886
• Log P: 1.7488271
• Molar Refractivity: 59.0672 cm^3
• Polarizability: 23.67847 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%