benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate

C14H17F3O4S — CID 19087601

IUPACbenzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeySFYNUQGSXWVHDT-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.08
Rot. Bonds6

About benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate

benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate (PubChem CID 19087601) has the molecular formula C14H17F3O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate
PubChem CID19087601
Molecular FormulaC14H17F3O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Namebenzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeySFYNUQGSXWVHDT-UHFFFAOYSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The IUPAC name of benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate (CID 19087601) is benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate.
What is the SMILES notation for benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The canonical SMILES for benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate is CC(C)CC(C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The InChIKey is SFYNUQGSXWVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate has a molecular weight of 338.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate is sourced from PubChem (CID 19087601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).