4-(2-oxo-1,3-oxazolidin-3-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 278074
• Molecular Formular: C9H8ClNO4S
• Molecular Mass: 261.68212
• Monoisotopic Mass: 260.98625642
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)OCC2)cc1)Cl
• Canonical SMILES: O=C1OCCN1c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO4S/c10-16(13,14)8-3-1-7(2-4-8)11-5-6-15-9(11)12/h1-4H,5-6H2
• InChIKey: JDBPBDWKAGOTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-oxo-1,3-oxazolidin-3-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14529489
• PubChem SID: 164333984
• PubChem CID: 54594820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4690914
• LogD (pH = 7.4): 1.4690914
• Log P: 1.4690914
• Molar Refractivity: 57.8857 cm^3
• Polarizability: 23.214443 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.829

Product Information

• Purity: 95%