3,3-dimethylbutane-1-sulfonyl fluoride

• ChemBase ID: 274143
• Molecular Formular: C6H13FO2S
• Molecular Mass: 168.2296232
• Monoisotopic Mass: 168.06202888
• SMILES: S(=O)(=O)(F)CCC(C)(C)C
• Canonical SMILES: CC(CCS(=O)(=O)F)(C)C
• InChI: InChI=1S/C6H13FO2S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3
• InChIKey: DYOHYZQXJMQYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutane-1-sulfonyl fluoride
• IUPAC Traditional name: 3,3-dimethylbutane-1-sulfonyl fluoride
• Synonyms: 3,3-dimethylbutane-1-sulfonyl fluoride

Database IDs

• MDL Number: MFCD18785615
• PubChem SID: 164330053
• PubChem CID: 54593040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.580588
• LogD (pH = 7.4): 1.580588
• Log P: 1.580588
• Molar Refractivity: 38.4893 cm^3
• Polarizability: 15.770343 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%