1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 247098
• Molecular Formular: C8H8ClF3N2O3S
• Molecular Mass: 304.6739296
• Monoisotopic Mass: 303.98962547
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1cc(cn1C)S(=O)(=O)Cl)NCC(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2O3S/c1-14-3-5(18(9,16)17)2-6(14)7(15)13-4-8(10,11)12/h2-3H,4H2,1H3,(H,13,15)
• InChIKey: YQIVOPCJXKIILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]pyrrole-3-sulfonyl chloride
• Synonyms: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD21223828
• PubChem SID: 164303008
• PubChem CID: 65367464

CALCULATED PROPERTIES

• Acid pKa: 14.586414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1725227
• LogD (pH = 7.4): 1.1725227
• Log P: 1.1725228
• Molar Refractivity: 59.2104 cm^3
• Polarizability: 22.247013 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.626

Product Information

• Purity: 95%