2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethane-1-sulfonyl chloride

• ChemBase ID: 115309
• Molecular Formular: C9H7ClN2O4S
• Molecular Mass: 274.68088
• Monoisotopic Mass: 273.98150539
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CCS(=O)(=O)Cl
• Canonical SMILES: O=C1c2ncccc2C(=O)N1CCS(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O4S/c10-17(15,16)5-4-12-8(13)6-2-1-3-11-7(6)9(12)14/h1-3H,4-5H2
• InChIKey: WWWPTUMPRZHAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}ethanesulfonyl chloride
• Synonyms: 2-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)ethanesulfonyl chloride

Database IDs

• MDL Number: MFCD16496175
• PubChem SID: 162101260
• PubChem CID: 45496400

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12903659
• LogD (pH = 7.4): -0.129036
• Log P: -0.12903598
• Molar Refractivity: 59.9406 cm^3
• Polarizability: 23.278593 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.088

Product Information

• Purity: 95+%