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

• ChemBase ID: 65557
• Molecular Formular: C12H7Cl2N3O2S
• Molecular Mass: 328.17388
• Monoisotopic Mass: 326.96360284
• SMILES: n1cnc2c(c1Cl)cc(n2S(=O)(=O)c1ccccc1)Cl
• Canonical SMILES: Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C12H7Cl2N3O2S/c13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8/h1-7H
• InChIKey: BJPGOHDUNIUCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzenesulfonyl)-4,6-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-(benzenesulfonyl)-4,6-dichloropyrrolo[2,3-d]pyrimidine
• Synonyms: 4,6-Dichloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD20487117
• PubChem SID: 162031296
• PubChem CID: 71299078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5880427
• LogD (pH = 7.4): 2.5886035
• Log P: 2.5886106
• Molar Refractivity: 77.4537 cm^3
• Polarizability: 30.745033 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