3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one

C20H20ClF3O3S — CID 91418618

IUPAC3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one
SMILESCC(C)Cc1ccc(CS(=O)(=O)CC(=O)C(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClF3O3S/c1-13(2)9-14-3-4-16(11-28(26,27)12-19(25)20(22,23)24)18(10-14)15-5-7-17(21)8-6-15/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyNNTRIVNKAGLGKR-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.25
Rot. Bonds7

About 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one

3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one (PubChem CID 91418618) has the molecular formula C20H20ClF3O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one
PubChem CID91418618
Molecular FormulaC20H20ClF3O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one
SMILESCC(C)Cc1ccc(CS(=O)(=O)CC(=O)C(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClF3O3S/c1-13(2)9-14-3-4-16(11-28(26,27)12-19(25)20(22,23)24)18(10-14)15-5-7-17(21)8-6-15/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyNNTRIVNKAGLGKR-UHFFFAOYSA-N
XLogP5.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one (CID 91418618) is 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one is CC(C)Cc1ccc(CS(=O)(=O)CC(=O)C(F)(F)F)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one?
The InChIKey is NNTRIVNKAGLGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S/c1-13(2)9-14-3-4-16(11-28(26,27)12-19(25)20(22,23)24)18(10-14)15-5-7-17(21)8-6-15/h3-8,10,13H,9,11-12H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one?
3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one has a molecular weight of 432.89 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 91418618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).