trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide

C5H5BF3N2O2S- — CID 71464092

IUPACtrifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide
SMILESCS(=O)(=O)c1ncc([B-](F)(F)F)cn1
InChIInChI=1S/C5H5BF3N2O2S/c1-14(12,13)5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3/q-1
InChIKeyLSGFEDJBFNUNRR-UHFFFAOYSA-N
MW224.98 g/mol
LogP-0.07
Rot. Bonds2

About trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide

trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide (PubChem CID 71464092) has the molecular formula C5H5BF3N2O2S- and a molecular weight of 224.98 g/mol. Its IUPAC name is trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide.

Molecular Properties

Compound Nametrifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide
PubChem CID71464092
Molecular FormulaC5H5BF3N2O2S-
Molecular Weight224.98 g/mol
Exact Mass225.01
IUPAC Nametrifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide
SMILESCS(=O)(=O)c1ncc([B-](F)(F)F)cn1
InChIInChI=1S/C5H5BF3N2O2S/c1-14(12,13)5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3/q-1
InChIKeyLSGFEDJBFNUNRR-UHFFFAOYSA-N
XLogP-0.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.98
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;5-methyl-2-methylsulfonylpyrimidine
CID 176693860
2-methylsulfonylpyrimidine-5-thiol
CID 75480815
5-ethenyl-2-methylsulfonylpyrimidine
CID 119084630
2-methylsulfonylpyrimidine-5-sulfinate
CID 19437474
5-bromo-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine
CID 121232220
2-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole
CID 90223933
(4-methyl-2-methylsulfonylpyrimidin-5-yl)methanol
CID 84721428
4-chloro-2-methylsulfonyl-5-phenylpyrimidine
CID 24903705
6-(2-methylsulfonylpyrimidin-5-yl)hexanamide
CID 175811945
2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82382597
2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one
CID 141021243
2-methylsulfonylpyrido[4,3-d]pyrimidine
CID 83884276

Frequently Asked Questions

What is the IUPAC name of trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide?
The IUPAC name of trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide (CID 71464092) is trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide.
What is the SMILES notation for trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide?
The canonical SMILES for trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide is CS(=O)(=O)c1ncc([B-](F)(F)F)cn1.
What is the InChIKey of trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide?
The InChIKey is LSGFEDJBFNUNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BF3N2O2S/c1-14(12,13)5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3/q-1.
What are the key properties of trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide?
trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide has a molecular weight of 224.98 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(2-methylsulfonylpyrimidin-5-yl)boranuide is sourced from PubChem (CID 71464092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).