2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile

C16H12F3NO3S — CID 52941278

IUPAC2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S/c1-15(21,16(17,18)19)12-6-8-13(9-7-12)24(22,23)14-5-3-2-4-11(14)10-20/h2-9,21H,1H3
InChIKeyXLFIQXCYNNMIIY-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.16
Rot. Bonds3

About 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile

2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile (PubChem CID 52941278) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
PubChem CID52941278
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S/c1-15(21,16(17,18)19)12-6-8-13(9-7-12)24(22,23)14-5-3-2-4-11(14)10-20/h2-9,21H,1H3
InChIKeyXLFIQXCYNNMIIY-UHFFFAOYSA-N
XLogP3.16
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile (CID 52941278) is 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile is CC(O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is XLFIQXCYNNMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-15(21,16(17,18)19)12-6-8-13(9-7-12)24(22,23)14-5-3-2-4-11(14)10-20/h2-9,21H,1H3.
What are the key properties of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 355.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 52941278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).