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

C24H19F4NO3S — CID 52950064

IUPAC4-[3-(2-fluoroethyl)-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)cc2CCF)cc1)C(F)(F)F
InChIInChI=1S/C24H19F4NO3S/c1-23(30,24(26,27)28)20-7-9-21(10-8-20)33(31,32)22-11-6-18(14-19(22)12-13-25)17-4-2-16(15-29)3-5-17/h2-11,14,30H,12-13H2,1H3/t23-/m0/s1
InChIKeyCCRNRHWCUIODMV-QHCPKHFHSA-N
MW477.48 g/mol
LogP5.34
Rot. Bonds6

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

4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (PubChem CID 52950064) has the molecular formula C24H19F4NO3S and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
PubChem CID52950064
Molecular FormulaC24H19F4NO3S
Molecular Weight477.48 g/mol
Exact Mass477.10
IUPAC Name4-[3-(2-fluoroethyl)-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)cc2CCF)cc1)C(F)(F)F
InChIInChI=1S/C24H19F4NO3S/c1-23(30,24(26,27)28)20-7-9-21(10-8-20)33(31,32)22-11-6-18(14-19(22)12-13-25)17-4-2-16(15-29)3-5-17/h2-11,14,30H,12-13H2,1H3/t23-/m0/s1
InChIKeyCCRNRHWCUIODMV-QHCPKHFHSA-N
XLogP5.34
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (CID 52950064) is 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[3-(2-fluoroethyl)-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)cc2CCF)cc1)C(F)(F)F.
What is the InChIKey of 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
The InChIKey is CCRNRHWCUIODMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F4NO3S/c1-23(30,24(26,27)28)20-7-9-21(10-8-20)33(31,32)22-11-6-18(14-19(22)12-13-25)17-4-2-16(15-29)3-5-17/h2-11,14,30H,12-13H2,1H3/t23-/m0/s1.
What are the key properties of 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?
4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile has a molecular weight of 477.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 52950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).