1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 96619
• Molecular Formular: C21H19ClFNO2S
• Molecular Mass: 403.8974632
• Monoisotopic Mass: 403.08090575
• SMILES: n1(c(c(cc1c1ccccc1)C(=O)O)C)CCSCc1c(cccc1Cl)F
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCSCc1c(F)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H19ClFNO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26)
• InChIKey: GMWHKVOTUSCEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 306936-24-3
• MDL Number: MFCD01567241
• PubChem SID: 162083268
• PubChem CID: 2781810

CALCULATED PROPERTIES

• Acid pKa: 3.3801467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7544413
• LogD (pH = 7.4): 2.4531388
• Log P: 5.8609877
• Molar Refractivity: 109.942 cm^3
• Polarizability: 42.68505 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%