(Thiomorpholinium-4-ylmethyl)trifluoroborate
Product Information
Molecular Formula
C5H11BF3NS
Molecular Weight
185.02
Description
Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions and cross coupling with mesylated phenol derivativesOrganotrifluoroborates as versatile and stable boronic acid surrogates
Synonyms
Trifluoro(thiomorpholino-4-iummethyl)borate; Trifluoro[(thiomorpholin-4-ium-4-yl)methyl]borate(1-)
IUPAC Name
trifluoro(thiomorpholin-4-ium-4-ylmethyl)boranuide
SMILES
[B-](C[NH+]1CCSCC1)(F)(F)F
InChI
InChI=1S/C5H10BF3NS/c7-6(8,9)5-10-1-3-11-4-2-10/h1-5H2/q-1/p+1
InChI Key
VUNVVPNMYVRSKZ-UHFFFAOYSA-O
Melting Point
146-156 °C
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
185.0657352 g/mol
Monoisotopic Mass
185.0657352 g/mol
Topological Polar Surface Area
29.7Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
123
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
