methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate

C11H11F3O4S — CID 106584531

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-18-10(15)6-7-19(16,17)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyMZAGVTLOCYIGHG-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.04
Rot. Bonds4

About methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate

methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate (PubChem CID 106584531) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
PubChem CID106584531
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-18-10(15)6-7-19(16,17)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyMZAGVTLOCYIGHG-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate (CID 106584531) is methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The InChIKey is MZAGVTLOCYIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-18-10(15)6-7-19(16,17)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate has a molecular weight of 296.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 106584531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).