3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

• ChemBase ID: 242420
• Molecular Formular: C12H7ClN2O3S
• Molecular Mass: 294.71358
• Monoisotopic Mass: 293.98659077
• SMILES: S(=O)(=O)(c1cc2c(noc2nc1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnc2c(c1)c(no2)c1ccccc1
• InChI: InChI=1S/C12H7ClN2O3S/c13-19(16,17)9-6-10-11(8-4-2-1-3-5-8)15-18-12(10)14-7-9/h1-7H
• InChIKey: RMENGPPTHWFIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• IUPAC Traditional name: 3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• Synonyms: 3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578494
• PubChem SID: 164298330
• PubChem CID: 71757017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4858372
• LogD (pH = 7.4): 2.4858375
• Log P: 2.4858375
• Molar Refractivity: 70.5818 cm^3
• Polarizability: 29.271976 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%