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

• ChemBase ID: 238067
• Molecular Formular: C6H5BrClNO4S
• Molecular Mass: 302.5302
• Monoisotopic Mass: 300.88111833
• SMILES: c1(S(=O)(=O)Cl)c([nH]c(c1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1[nH]c(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H5BrClNO4S/c1-13-6(10)3-2-4(5(7)9-3)14(8,11)12/h2,9H,1H3
• InChIKey: VVXIDVRYQQBWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391964
• PubChem SID: 164293977
• PubChem CID: 71756082

CALCULATED PROPERTIES

• Acid pKa: 4.434475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6753582
• LogD (pH = 7.4): 0.48362583
• Log P: 1.3920192
• Molar Refractivity: 54.3186 cm^3
• Polarizability: 21.901129 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%