[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate

C12H11F3O5S — CID 174860134

IUPAC[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-4-10(16)19-11-8(3)5-7(2)6-9(11)20-21(17,18)12(13,14)15/h4-6H,1H2,2-3H3
InChIKeyCXYMXLHWEGGGGE-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.62
Rot. Bonds4

About [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate

[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate (PubChem CID 174860134) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate
PubChem CID174860134
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-4-10(16)19-11-8(3)5-7(2)6-9(11)20-21(17,18)12(13,14)15/h4-6H,1H2,2-3H3
InChIKeyCXYMXLHWEGGGGE-UHFFFAOYSA-N
XLogP2.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.62
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
CID 159755252
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
[2,6-dimethyl-4-[(4-methylphenyl)diazenyl]phenyl] prop-2-enoate
CID 90778654

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate?
The IUPAC name of [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate (CID 174860134) is [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate?
The canonical SMILES for [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate is C=CC(=O)Oc1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate?
The InChIKey is CXYMXLHWEGGGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-4-10(16)19-11-8(3)5-7(2)6-9(11)20-21(17,18)12(13,14)15/h4-6H,1H2,2-3H3.
What are the key properties of [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate?
[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate has a molecular weight of 324.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate is sourced from PubChem (CID 174860134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).