1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene

C11H10F6O2S — CID 86059305

IUPAC1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
SMILESO=S(=O)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F6O2S/c12-10(13,14)5-6-20(18,19)7-8-1-3-9(4-2-8)11(15,16)17/h1-4H,5-7H2
InChIKeyJBSPSKNKTJEWAB-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.57
Rot. Bonds4

About 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene

1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene (PubChem CID 86059305) has the molecular formula C11H10F6O2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
PubChem CID86059305
Molecular FormulaC11H10F6O2S
Molecular Weight320.25 g/mol
Exact Mass320.03
IUPAC Name1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
SMILESO=S(=O)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F6O2S/c12-10(13,14)5-6-20(18,19)7-8-1-3-9(4-2-8)11(15,16)17/h1-4H,5-7H2
InChIKeyJBSPSKNKTJEWAB-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 4637501
1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 135065934
1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 86812646
[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975080
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
1,4-bis(2-bromoethylsulfonylmethyl)benzene
CID 66588969
dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
CID 162617570
1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene
CID 156788764
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The IUPAC name of 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene (CID 86059305) is 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene is O=S(=O)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The InChIKey is JBSPSKNKTJEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O2S/c12-10(13,14)5-6-20(18,19)7-8-1-3-9(4-2-8)11(15,16)17/h1-4H,5-7H2.
What are the key properties of 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene has a molecular weight of 320.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene is sourced from PubChem (CID 86059305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).