[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate

C11H12F3NO3S — CID 169410124

IUPAC[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCC2C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-8-2-4-9(5-3-8)19(16,17)18-15-7-6-10(15)11(12,13)14/h2-5,10H,6-7H2,1H3
InChIKeyGQLFWTHOILWVRG-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.25
Rot. Bonds3

About [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate

[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 169410124) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
PubChem CID169410124
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCC2C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-8-2-4-9(5-3-8)19(16,17)18-15-7-6-10(15)11(12,13)14/h2-5,10H,6-7H2,1H3
InChIKeyGQLFWTHOILWVRG-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 87454638
(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
CID 87566244
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate
CID 167468275
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate (CID 169410124) is [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CCC2C(F)(F)F)cc1.
What is the InChIKey of [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is GQLFWTHOILWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-8-2-4-9(5-3-8)19(16,17)18-15-7-6-10(15)11(12,13)14/h2-5,10H,6-7H2,1H3.
What are the key properties of [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate?
[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 295.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 169410124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).