methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate

C12H11F3O5S — CID 22574964

IUPACmethyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC=CCc1cc(C(=O)OC)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-3-4-8-7-9(11(16)19-2)5-6-10(8)20-21(17,18)12(13,14)15/h3,5-7H,1,4H2,2H3
InChIKeyIODWTNOSLFUBHH-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22574964) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22574964
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Namemethyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC=CCc1cc(C(=O)OC)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-3-4-8-7-9(11(16)19-2)5-6-10(8)20-21(17,18)12(13,14)15/h3,5-7H,1,4H2,2H3
InChIKeyIODWTNOSLFUBHH-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
CID 174355923
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
CID 139683412
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate (CID 22574964) is methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate is C=CCc1cc(C(=O)OC)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is IODWTNOSLFUBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-3-4-8-7-9(11(16)19-2)5-6-10(8)20-21(17,18)12(13,14)15/h3,5-7H,1,4H2,2H3.
What are the key properties of methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 324.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22574964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).