4-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 254912
• Molecular Formular: C6H6ClNO4S
• Molecular Mass: 223.63414
• Monoisotopic Mass: 222.97060636
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO4S/c1-8-3-4(13(7,11)12)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: POMZQIUIOJIHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863423
• PubChem SID: 164310822
• PubChem CID: 43244313

CALCULATED PROPERTIES

• Acid pKa: 3.3580298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3269582
• LogD (pH = 7.4): -2.612454
• Log P: 0.80069304
• Molar Refractivity: 47.0414 cm^3
• Polarizability: 18.455841 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.846

Product Information

• Purity: 95%