1-methyl-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 88287
• Molecular Formular: C5H6ClNO2S
• Molecular Mass: 179.62464
• Monoisotopic Mass: 178.98077712
• SMILES: n1(ccc(c1)S(=O)(=O)Cl)C
• Canonical SMILES: Cn1ccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H6ClNO2S/c1-7-3-2-5(4-7)10(6,8)9/h2-4H,1H3
• InChIKey: JMTCUBYVVPMUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 1-methylpyrrole-3-sulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)-1-methyl-1H-pyrrole; 1-Methyl-1H-pyrrole-3-sulphonyl chloride

Database IDs

• CAS Number: 142112-64-9
• PubChem SID: 162075264
• PubChem CID: 22065892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.223109
• LogD (pH = 7.4): 1.223109
• Log P: 1.223109
• Molar Refractivity: 39.9077 cm^3
• Polarizability: 15.948727 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive