2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate

C11H8F3O5S- — CID 102393226

IUPAC2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
SMILESC=C(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C11H9F3O5S/c1-6(2)10(15)19-8-5-7(11(12,13)14)3-4-9(8)20(16,17)18/h3-5H,1H2,2H3,(H,16,17,18)/p-1
InChIKeyJYWUFVFIBFSDGB-UHFFFAOYSA-M
MW309.24 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate

2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate (PubChem CID 102393226) has the molecular formula C11H8F3O5S- and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
PubChem CID102393226
Molecular FormulaC11H8F3O5S-
Molecular Weight309.24 g/mol
Exact Mass309.01
IUPAC Name2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
SMILESC=C(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C11H9F3O5S/c1-6(2)10(15)19-8-5-7(11(12,13)14)3-4-9(8)20(16,17)18/h3-5H,1H2,2H3,(H,16,17,18)/p-1
InChIKeyJYWUFVFIBFSDGB-UHFFFAOYSA-M
XLogP2.09
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 59503128
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[2-tert-butyl-5-(trifluoromethyl)phenyl] carbamate
CID 151784104
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 154073124
2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960
tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
CID 140505126
6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
CID 167712648
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate (CID 102393226) is 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate is C=C(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is JYWUFVFIBFSDGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F3O5S/c1-6(2)10(15)19-8-5-7(11(12,13)14)3-4-9(8)20(16,17)18/h3-5H,1H2,2H3,(H,16,17,18)/p-1.
What are the key properties of 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate?
2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 309.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 102393226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).