7-(benzenesulfonyl)-4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 63245
• Molecular Formular: C12H7ClIN3O2S
• Molecular Mass: 419.62535
• Monoisotopic Mass: 418.89922316
• SMILES: Clc1ncnc2n(S(=O)(=O)c3ccccc3)c(I)cc12
• Canonical SMILES: Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C12H7ClIN3O2S/c13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h1-7H
• InChIKey: PEVCDMDOTQHPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzenesulfonyl)-4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine
• Synonyms: 7-(Benzenesulfonyl)-4-chloro-6-iodo-pyrrolo[2,3-d]pyrimidine; 4-Chloro-6-iodo-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 876343-09-8
• MDL Number: MFCD17015878
• PubChem SID: 162028984
• PubChem CID: 57415885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4355228
• LogD (pH = 7.4): 3.4362068
• Log P: 3.4362156
• Molar Refractivity: 84.3092 cm^3
• Polarizability: 34.104107 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%