(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid

C12H11F3O5S — CID 22134792

IUPAC(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-7-5-9(3-4-10(16)17)6-8(2)11(7)20-21(18,19)12(13,14)15/h3-6H,1-2H3,(H,16,17)/b4-3+
InChIKeyQSNVXZVFQJTBJT-ONEGZZNKSA-N
MW324.28 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid

(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid (PubChem CID 22134792) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
PubChem CID22134792
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O5S/c1-7-5-9(3-4-10(16)17)6-8(2)11(7)20-21(18,19)12(13,14)15/h3-6H,1-2H3,(H,16,17)/b4-3+
InChIKeyQSNVXZVFQJTBJT-ONEGZZNKSA-N
XLogP2.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 87418752
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid (CID 22134792) is (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is QSNVXZVFQJTBJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-7-5-9(3-4-10(16)17)6-8(2)11(7)20-21(18,19)12(13,14)15/h3-6H,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 324.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22134792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).