3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile

C48H33Cl3F9N3O9S3 — CID 158483642

About 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile

3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (PubChem CID 158483642) has the molecular formula C48H33Cl3F9N3O9S3 and a molecular weight of 1169.35 g/mol. Its IUPAC name is 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
• PubChem CID: 158483642
• Molecular Formula: C48H33Cl3F9N3O9S3
• Molecular Weight: 1169.35 g/mol
• Exact Mass: 1167.03
• IUPAC Name: 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
• SMILES: CC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F
• InChI: InChI=1S/3C16H11ClF3NO3S/c3*1-15(22,16(18,19)20)11-3-5-12(6-4-11)25(23,24)14-7-2-10(9-21)8-13(14)17/h3*2-8,22H,1H3/t2*15-;/m10./s1
• InChIKey: HHVAGKZPMVIHGW-UIPGKBEOSA-N
• XLogP: 11.44
• TPSA: 234.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.35
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?

The IUPAC name of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (CID 158483642) is 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?

The canonical SMILES for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is CC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.

What is the InChIKey of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?

The InChIKey is HHVAGKZPMVIHGW-UIPGKBEOSA-N. The full InChI is InChI=1S/3C16H11ClF3NO3S/c3*1-15(22,16(18,19)20)11-3-5-12(6-4-11)25(23,24)14-7-2-10(9-21)8-13(14)17/h3*2-8,22H,1H3/t2*15-;/m10./s1.

What are the key properties of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?

3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 1169.35 g/mol, XLogP of 11.44, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile;3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 158483642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).