4-methanesulfonyl-1H-pyrrole-2-sulfonyl chloride

• ChemBase ID: 281508
• Molecular Formular: C5H6ClNO4S2
• Molecular Mass: 243.68844
• Monoisotopic Mass: 242.94267736
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)c[nH]1)Cl
• Canonical SMILES: CS(=O)(=O)c1c[nH]c(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H6ClNO4S2/c1-12(8,9)4-2-5(7-3-4)13(6,10)11/h2-3,7H,1H3
• InChIKey: TVDAFUVVEHITII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1H-pyrrole-2-sulfonyl chloride
• IUPAC Traditional name: 4-methanesulfonyl-1H-pyrrole-2-sulfonyl chloride
• Synonyms: 4-(methylsulfonyl)-1H-pyrrole-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD12913292
• PubChem SID: 180667039
• PubChem CID: 45792642

CALCULATED PROPERTIES

• Acid pKa: 4.9470835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6768789
• LogD (pH = 7.4): -1.4625254
• Log P: -0.070967495
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 20.346031 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.305

Product Information

• Purity: 95%