4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile

C22H15ClF3NO3S — CID 52947617

IUPAC4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H15ClF3NO3S/c1-21(28,22(24,25)26)17-7-9-18(10-8-17)31(29,30)20-11-6-16(12-19(20)23)15-4-2-14(13-27)3-5-15/h2-12,28H,1H3/t21-/m0/s1
InChIKeyZRLKRSYZYKQTQB-NRFANRHFSA-N
MW465.88 g/mol
LogP5.48
Rot. Bonds4

About 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile

4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (PubChem CID 52947617) has the molecular formula C22H15ClF3NO3S and a molecular weight of 465.88 g/mol. Its IUPAC name is 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
PubChem CID52947617
Molecular FormulaC22H15ClF3NO3S
Molecular Weight465.88 g/mol
Exact Mass465.04
IUPAC Name4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H15ClF3NO3S/c1-21(28,22(24,25)26)17-7-9-18(10-8-17)31(29,30)20-11-6-16(12-19(20)23)15-4-2-14(13-27)3-5-15/h2-12,28H,1H3/t21-/m0/s1
InChIKeyZRLKRSYZYKQTQB-NRFANRHFSA-N
XLogP5.48
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (CID 52947617) is 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The InChIKey is ZRLKRSYZYKQTQB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15ClF3NO3S/c1-21(28,22(24,25)26)17-7-9-18(10-8-17)31(29,30)20-11-6-16(12-19(20)23)15-4-2-14(13-27)3-5-15/h2-12,28H,1H3/t21-/m0/s1.
What are the key properties of 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile has a molecular weight of 465.88 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 52947617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).