{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride

• ChemBase ID: 261222
• Molecular Formular: C10H15FO3S
• Molecular Mass: 234.2877032
• Monoisotopic Mass: 234.07259356
• SMILES: C12(C(C(CC1=O)CC2)(C)C)CS(=O)(=O)F
• Canonical SMILES: O=C1CC2C(C1(CC2)CS(=O)(=O)F)(C)C
• InChI: InChI=1S/C10H15FO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3
• InChIKey: WIVCVRYYFCZLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride
• IUPAC Traditional name: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride
• Synonyms: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride

Database IDs

• MDL Number: MFCD12913926
• PubChem SID: 164317132
• PubChem CID: 3106367

CALCULATED PROPERTIES

• Acid pKa: 19.94727
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4604142
• LogD (pH = 7.4): 1.4604142
• Log P: 1.4604142
• Molar Refractivity: 53.5974 cm^3
• Polarizability: 21.791382 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%