(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene

C12H15F3O2S — CID 155261822

IUPAC(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
SMILESCCC(C)S(=O)(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-3-9(2)18(16,17)11(12(13,14)15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3
InChIKeySDWOWBUFWOJRRM-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.50
Rot. Bonds4

About (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene

(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene (PubChem CID 155261822) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
PubChem CID155261822
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
SMILESCCC(C)S(=O)(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-3-9(2)18(16,17)11(12(13,14)15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3
InChIKeySDWOWBUFWOJRRM-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
CID 87624100
2,2,2-trifluoro-1-phenylethanesulfonyl chloride
CID 75480361
1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
CID 174529281
1,1,1-trifluoro-4-phenylpentane-2-sulfonamide
CID 114827711
1-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275435
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
(3R)-1,1,1-trifluoro-N-[(1R)-1-phenylethyl]-2-(trifluoromethyl)pentan-3-amine
CID 58952994
4-amino-6,6,6-trifluoro-5-phenylhexan-3-ol
CID 68863509
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene
CID 162348033
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene?
The IUPAC name of (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene (CID 155261822) is (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene?
The canonical SMILES for (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene is CCC(C)S(=O)(=O)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene?
The InChIKey is SDWOWBUFWOJRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-3-9(2)18(16,17)11(12(13,14)15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3.
What are the key properties of (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene?
(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene has a molecular weight of 280.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 155261822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).