1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene

C17H17F3O2S — CID 135065934

IUPAC1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(CS(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyMAXOUDMKNPORFG-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.42
Rot. Bonds5

About 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene

1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 135065934) has the molecular formula C17H17F3O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID135065934
Molecular FormulaC17H17F3O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(CS(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyMAXOUDMKNPORFG-UHFFFAOYSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene (CID 135065934) is 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene is CC(CS(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is MAXOUDMKNPORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3.
What are the key properties of 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene?
1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 342.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 135065934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).