[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate

C13H13F3O5S — CID 174355923

IUPAC[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
SMILESC=CCc1cc(OC(=O)CC)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-3-5-9-8-10(20-12(17)4-2)6-7-11(9)21-22(18,19)13(14,15)16/h3,6-8H,1,4-5H2,2H3
InChIKeyWFCBVRHLZMEMDQ-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.96
Rot. Bonds6

About [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate

[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate (PubChem CID 174355923) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
PubChem CID174355923
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
SMILESC=CCc1cc(OC(=O)CC)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-3-5-9-8-10(20-12(17)4-2)6-7-11(9)21-22(18,19)13(14,15)16/h3,6-8H,1,4-5H2,2H3
InChIKeyWFCBVRHLZMEMDQ-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
CID 139683412
2-(4-ethoxy-2-prop-2-enylphenoxy)-2-fluoroacetic acid
CID 79356851
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
(2R)-2-(4-ethoxy-2-prop-2-enylphenoxy)propanoic acid
CID 30045988
(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
CID 18458485
prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate
CID 87858014
[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
CID 174367755
[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
CID 67873372

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate?
The IUPAC name of [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate (CID 174355923) is [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate.
What is the SMILES notation for [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate?
The canonical SMILES for [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate is C=CCc1cc(OC(=O)CC)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate?
The InChIKey is WFCBVRHLZMEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c1-3-5-9-8-10(20-12(17)4-2)6-7-11(9)21-22(18,19)13(14,15)16/h3,6-8H,1,4-5H2,2H3.
What are the key properties of [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate?
[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate has a molecular weight of 338.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate is sourced from PubChem (CID 174355923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).