2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate

C14H15F3O5S — CID 15508960

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5S/c1-9(2)13(18)21-8-10(3)22-23(19,20)12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,1,8H2,2-3H3
InChIKeyGTJSMWCWFFKEOU-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate

2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate (PubChem CID 15508960) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
PubChem CID15508960
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5S/c1-9(2)13(18)21-8-10(3)22-23(19,20)12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,1,8H2,2-3H3
InChIKeyGTJSMWCWFFKEOU-UHFFFAOYSA-N
XLogP2.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate (CID 15508960) is 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate?
The InChIKey is GTJSMWCWFFKEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-9(2)13(18)21-8-10(3)22-23(19,20)12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,1,8H2,2-3H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate?
2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate has a molecular weight of 352.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 15508960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).