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

• ChemBase ID: 73978
• Molecular Formular: C21H19Cl2NO2S
• Molecular Mass: 420.35206
• Monoisotopic Mass: 419.05135521
• SMILES: n1(c(cc(c1C)C(=O)O)c1ccccc1)CCSCc1c(cccc1Cl)Cl
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCSCc1c(Cl)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H19Cl2NO2S/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: XSUIIOWGOVWMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1-(2,6-Dichlorobenzyl)thioethyl-2-methyl-5-phenylpyrrole-3-carboxylic acid

Database IDs

• CAS Number: 306936-26-5
• MDL Number: MFCD01567244
• PubChem SID: 162038897
• PubChem CID: 2735975

CALCULATED PROPERTIES

• Acid pKa: 3.3801467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.215784
• LogD (pH = 7.4): 2.9144816
• Log P: 6.3223305
• Molar Refractivity: 114.5304 cm^3
• Polarizability: 44.89853 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

• Storage Warning: Irritant