4-bromo-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride

• ChemBase ID: 262394
• Molecular Formular: C7H4BrClN2O2S
• Molecular Mass: 295.54086
• Monoisotopic Mass: 293.88653806
• SMILES: c1(S(=O)(=O)Cl)c2c([nH]c1)nccc2Br
• Canonical SMILES: Brc1ccnc2c1c(c[nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClN2O2S/c8-4-1-2-10-7-6(4)5(3-11-7)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: WAAMDGXSQBWXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride
• Synonyms: 4-bromo-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD12913150
• PubChem SID: 164318304
• PubChem CID: 45792059

CALCULATED PROPERTIES

• Acid pKa: 8.999327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9366058
• LogD (pH = 7.4): 1.9264562
• Log P: 1.936853
• Molar Refractivity: 56.7572 cm^3
• Polarizability: 23.075731 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.15

Product Information

• Purity: 95%