[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate

C10H17F3O6S2 — CID 89393890

IUPAC[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O6S2/c1-5-9(2,3)8(14)19-6-7(20(4,15)16)21(17,18)10(11,12)13/h7H,5-6H2,1-4H3
InChIKeyVNGXMPAPHYTUHL-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.27
Rot. Bonds6

About [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate

[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate (PubChem CID 89393890) has the molecular formula C10H17F3O6S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate
PubChem CID89393890
Molecular FormulaC10H17F3O6S2
Molecular Weight354.37 g/mol
Exact Mass354.04
IUPAC Name[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O6S2/c1-5-9(2,3)8(14)19-6-7(20(4,15)16)21(17,18)10(11,12)13/h7H,5-6H2,1-4H3
InChIKeyVNGXMPAPHYTUHL-UHFFFAOYSA-N
XLogP1.27
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate (CID 89393890) is [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate?
The InChIKey is VNGXMPAPHYTUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O6S2/c1-5-9(2,3)8(14)19-6-7(20(4,15)16)21(17,18)10(11,12)13/h7H,5-6H2,1-4H3.
What are the key properties of [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate?
[2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate has a molecular weight of 354.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).