ethyl 5-[(chlorosulfonyl)methyl]-1,2-oxazole-3-carboxylate

• ChemBase ID: 238440
• Molecular Formular: C7H8ClNO5S
• Molecular Mass: 253.66012
• Monoisotopic Mass: 252.98117104
• SMILES: S(=O)(=O)(Cc1cc(no1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1noc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO5S/c1-2-13-7(10)6-3-5(14-9-6)4-15(8,11)12/h3H,2,4H2,1H3
• InChIKey: XCQKYURQOZNDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(chlorosulfonyl)methyl]-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(chlorosulfonyl)methyl]-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-[(chlorosulfonyl)methyl]-1,2-oxazole-3-carboxylate

Database IDs

• MDL Number: MFCD22391986
• PubChem SID: 164294350
• PubChem CID: 71756175

CALCULATED PROPERTIES

• Acid pKa: 14.387873
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51236683
• LogD (pH = 7.4): 0.5123668
• Log P: 0.51236683
• Molar Refractivity: 52.561 cm^3
• Polarizability: 20.85589 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%