4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene

C12H15F3O2S — CID 162184314

IUPAC4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyXNIWNXDOKDIMHV-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.37
Rot. Bonds3

About 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene

4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 162184314) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID162184314
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyXNIWNXDOKDIMHV-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 167629822
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline
CID 162184313
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(methylsulfonylmethyl)pyridine
CID 74250665
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
CID 162184316
[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
CID 141423589
4-cyclopropyl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 140930346

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene (CID 162184314) is 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene is CC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is XNIWNXDOKDIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene?
4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 280.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 162184314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).