hexadecane-1-sulfonyl fluoride

• ChemBase ID: 1801
• Molecular Formular: C16H33FO2S
• Molecular Mass: 308.4954232
• Monoisotopic Mass: 308.21852952
• SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)F
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)F
• InChI: InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
• InChIKey: QIVFMUVBIHIZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1-sulfonyl fluoride
• IUPAC Traditional name: 1-hexadecylsulfonyl fluoride
• Synonyms: 1-Hexadecylsulfonyl Fluoride

Database IDs

• PubChem SID: 46507026; 160965257
• PubChem CID: 3572

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.328346
• LogD (pH = 7.4): 6.328346
• Log P: 6.328346
• Molar Refractivity: 84.6776 cm^3
• Polarizability: 34.078484 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.07
• LOG S: -5.99
• Solubility (Water): 3.16e-04 g/l

DETAILS

DrugBank - DB02035

Drug information: experimental