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

• ChemBase ID: 283424
• Molecular Formular: C6H6ClNO4S
• Molecular Mass: 223.63414
• Monoisotopic Mass: 222.97060636
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1[nH]cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO4S/c1-12-6(9)5-2-4(3-8-5)13(7,10)11/h2-3,8H,1H3
• InChIKey: GDVGLPMJTJGVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502009
• PubChem SID: 180668955
• PubChem CID: 54595773

CALCULATED PROPERTIES

• Acid pKa: 6.3769035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87091005
• LogD (pH = 7.4): 0.004245854
• Log P: 0.92291105
• Molar Refractivity: 46.9138 cm^3
• Polarizability: 18.754221 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.847

Product Information

• Purity: 95%