5-benzylsulfonyl-2,4,6-trifluoropyrimidine

C11H7F3N2O2S — CID 22158541

IUPAC5-benzylsulfonyl-2,4,6-trifluoropyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1c(F)nc(F)nc1F
InChIInChI=1S/C11H7F3N2O2S/c12-9-8(10(13)16-11(14)15-9)19(17,18)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKURXSYOFIUIGLH-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.87
Rot. Bonds3

About 5-benzylsulfonyl-2,4,6-trifluoropyrimidine

5-benzylsulfonyl-2,4,6-trifluoropyrimidine (PubChem CID 22158541) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-benzylsulfonyl-2,4,6-trifluoropyrimidine.

Molecular Properties

Compound Name5-benzylsulfonyl-2,4,6-trifluoropyrimidine
PubChem CID22158541
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name5-benzylsulfonyl-2,4,6-trifluoropyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1c(F)nc(F)nc1F
InChIInChI=1S/C11H7F3N2O2S/c12-9-8(10(13)16-11(14)15-9)19(17,18)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKURXSYOFIUIGLH-UHFFFAOYSA-N
XLogP1.87
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-benzylsulfonyl-2-benzofuran
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4-benzylsulfonyl-5-ethyl-1H-pyrazol-3-amine
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CID 71194743
CID 71194743
6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid
CID 106903821
5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine
CID 45032911
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phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
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[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-2,4,6-trifluoropyrimidine?
The IUPAC name of 5-benzylsulfonyl-2,4,6-trifluoropyrimidine (CID 22158541) is 5-benzylsulfonyl-2,4,6-trifluoropyrimidine.
What is the SMILES notation for 5-benzylsulfonyl-2,4,6-trifluoropyrimidine?
The canonical SMILES for 5-benzylsulfonyl-2,4,6-trifluoropyrimidine is O=S(=O)(Cc1ccccc1)c1c(F)nc(F)nc1F.
What is the InChIKey of 5-benzylsulfonyl-2,4,6-trifluoropyrimidine?
The InChIKey is KURXSYOFIUIGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-9-8(10(13)16-11(14)15-9)19(17,18)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 5-benzylsulfonyl-2,4,6-trifluoropyrimidine?
5-benzylsulfonyl-2,4,6-trifluoropyrimidine has a molecular weight of 288.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-2,4,6-trifluoropyrimidine is sourced from PubChem (CID 22158541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).