1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-sulfonyl chloride

• ChemBase ID: 40759
• Molecular Formular: C10H5Cl2F3N2O2S
• Molecular Mass: 345.1251096
• Monoisotopic Mass: 343.94008843
• SMILES: n1(c(S(=O)(=O)Cl)ccc1)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1n1cccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C10H5Cl2F3N2O2S/c11-7-4-6(10(13,14)15)5-16-9(7)17-3-1-2-8(17)20(12,18)19/h1-5H
• InChIKey: YHIKQCOKDZJLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-sulfonyl chloride
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrole-2-sulfonyl chloride
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-sulfonoyl chloride

Database IDs

• MDL Number: MFCD00214861
• PubChem SID: 162045522
• PubChem CID: 2763632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2644906
• LogD (pH = 7.4): 3.2645
• Log P: 3.2645
• Molar Refractivity: 78.193 cm^3
• Polarizability: 26.241049 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 74 °C; 71-74°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%