2-ethylbutane-1-sulfonyl fluoride

• ChemBase ID: 274194
• Molecular Formular: C6H13FO2S
• Molecular Mass: 168.2296232
• Monoisotopic Mass: 168.06202888
• SMILES: S(=O)(=O)(CC(CC)CC)F
• Canonical SMILES: CCC(CS(=O)(=O)F)CC
• InChI: InChI=1S/C6H13FO2S/c1-3-6(4-2)5-10(7,8)9/h6H,3-5H2,1-2H3
• InChIKey: NCUJMOAHSHSWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-ethylbutane-1-sulfonyl fluoride
• Synonyms: 2-ethylbutane-1-sulfonyl fluoride

Database IDs

• MDL Number: MFCD18785627
• PubChem SID: 164330104
• PubChem CID: 54593062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8030633
• LogD (pH = 7.4): 1.8030633
• Log P: 1.8030633
• Molar Refractivity: 38.5382 cm^3
• Polarizability: 15.770347 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%