2-(propan-2-yloxy)ethane-1-sulfonyl chloride

• ChemBase ID: 285327
• Molecular Formular: C5H11ClO3S
• Molecular Mass: 186.65704
• Monoisotopic Mass: 186.01174289
• SMILES: S(=O)(=O)(CCOC(C)C)Cl
• Canonical SMILES: CC(OCCS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H11ClO3S/c1-5(2)9-3-4-10(6,7)8/h5H,3-4H2,1-2H3
• InChIKey: MQUXPIRDIANXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-isopropoxyethanesulfonyl chloride
• Synonyms: 2-(propan-2-yloxy)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14676909
• PubChem SID: 180670858
• PubChem CID: 56828872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68361944
• LogD (pH = 7.4): 0.68361944
• Log P: 0.68361944
• Molar Refractivity: 40.4379 cm^3
• Polarizability: 16.841167 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.329

Product Information

• Purity: 95%