2,2-dimethylpropane-1-sulfonyl chloride

• ChemBase ID: 277350
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CC(C)(C)C)Cl
• Canonical SMILES: CC(CS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C5H11ClO2S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3
• InChIKey: RSLHISYPEJMMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 2,2-dimethylpropane-1-sulfonyl chloride
• Synonyms: 2,2-dimethylpropane-1-sulfonyl chloride

Database IDs

• CAS Number: 53333-76-9
• MDL Number: MFCD10697745
• PubChem SID: 164333260
• PubChem CID: 12574632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5795159
• LogD (pH = 7.4): 1.5795159
• Log P: 1.5795159
• Molar Refractivity: 38.3693 cm^3
• Polarizability: 16.082804 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%; 98%