(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid

C12H11F3O5S — CID 174429672

IUPAC(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CCOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-7-6-10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H,16,17)/b5-4+
InChIKeyXOIKKVFZPIRIBB-SNAWJCMRSA-N
MW324.28 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid (PubChem CID 174429672) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
PubChem CID174429672
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CCOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-7-6-10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H,16,17)/b5-4+
InChIKeyXOIKKVFZPIRIBB-SNAWJCMRSA-N
XLogP2.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.19
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-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
CID 123218173

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid (CID 174429672) is (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(CCOS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is XOIKKVFZPIRIBB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-7-6-10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 324.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 174429672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).