benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate

C14H17F3O4S — CID 57297629

IUPACbenzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-13(2,3)11(22(19,20)14(15,16)17)12(18)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyUWSOAZPKWOKWPI-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.08
Rot. Bonds4

About benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate

benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate (PubChem CID 57297629) has the molecular formula C14H17F3O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate
PubChem CID57297629
Molecular FormulaC14H17F3O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Namebenzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-13(2,3)11(22(19,20)14(15,16)17)12(18)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyUWSOAZPKWOKWPI-UHFFFAOYSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate?
The IUPAC name of benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate (CID 57297629) is benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate.
What is the SMILES notation for benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate?
The canonical SMILES for benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate is CC(C)(C)C(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate?
The InChIKey is UWSOAZPKWOKWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4S/c1-13(2,3)11(22(19,20)14(15,16)17)12(18)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate?
benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate has a molecular weight of 338.35 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 benzyl 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoate is sourced from PubChem (CID 57297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).