2-(tert-butoxy)ethane-1-sulfonyl chloride

• ChemBase ID: 243414
• Molecular Formular: C6H13ClO3S
• Molecular Mass: 200.68362
• Monoisotopic Mass: 200.02739296
• SMILES: S(=O)(=O)(CCOC(C)(C)C)Cl
• Canonical SMILES: CC(OCCS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C6H13ClO3S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3
• InChIKey: AUYXSYAUWICEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(tert-butoxy)ethanesulfonyl chloride
• Synonyms: 2-(tert-butoxy)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19589894
• PubChem SID: 164299324
• PubChem CID: 64197967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9641961
• LogD (pH = 7.4): 0.9641961
• Log P: 0.9641961
• Molar Refractivity: 45.0761 cm^3
• Polarizability: 18.656036 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.07

Product Information

• Purity: 95%