2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate

C15H17F3O4S — CID 163728235

IUPAC2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCC1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)13-3-1-12(2-4-13)14(19)22-8-5-11-6-9-23(20,21)10-7-11/h1-4,11H,5-10H2
InChIKeyXBSDWTYWMWRXHR-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.08
Rot. Bonds4

About 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate

2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate (PubChem CID 163728235) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
PubChem CID163728235
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCC1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)13-3-1-12(2-4-13)14(19)22-8-5-11-6-9-23(20,21)10-7-11/h1-4,11H,5-10H2
InChIKeyXBSDWTYWMWRXHR-UHFFFAOYSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

amino 4-(trifluoromethyl)benzoate
CID 23201930
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
CID 99976273

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate (CID 163728235) is 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate is O=C(OCCC1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate?
The InChIKey is XBSDWTYWMWRXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c16-15(17,18)13-3-1-12(2-4-13)14(19)22-8-5-11-6-9-23(20,21)10-7-11/h1-4,11H,5-10H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate?
2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate has a molecular weight of 350.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 163728235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).