methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

C11H12F3NO4S — CID 2801184

IUPACmethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-10(2,9(16)19-3)20(17,18)8-5-4-7(6-15-8)11(12,13)14/h4-6H,1-3H3
InChIKeyLOUYKMDROQRQND-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (PubChem CID 2801184) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
PubChem CID2801184
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Namemethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-10(2,9(16)19-3)20(17,18)8-5-4-7(6-15-8)11(12,13)14/h4-6H,1-3H3
InChIKeyLOUYKMDROQRQND-UHFFFAOYSA-N
XLogP1.83
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (CID 2801184) is methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is COC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is LOUYKMDROQRQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-10(2,9(16)19-3)20(17,18)8-5-4-7(6-15-8)11(12,13)14/h4-6H,1-3H3.
What are the key properties of methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 311.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 2801184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).