(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

C10H5BrF3O5S- — CID 22134766

IUPAC(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF3O5S/c11-7-5-6(2-4-9(15)16)1-3-8(7)19-20(17,18)10(12,13)14/h1-5H,(H,15,16)/p-1/b4-2+
InChIKeyPIMLIKDCYUCOLG-DUXPYHPUSA-M
MW374.11 g/mol
LogP1.44
Rot. Bonds4

About (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (PubChem CID 22134766) has the molecular formula C10H5BrF3O5S- and a molecular weight of 374.11 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
PubChem CID22134766
Molecular FormulaC10H5BrF3O5S-
Molecular Weight374.11 g/mol
Exact Mass372.90
IUPAC Name(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF3O5S/c11-7-5-6(2-4-9(15)16)1-3-8(7)19-20(17,18)10(12,13)14/h1-5H,(H,15,16)/p-1/b4-2+
InChIKeyPIMLIKDCYUCOLG-DUXPYHPUSA-M
XLogP1.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42255401
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate
CID 175046024
lithium 3-phenylprop-2-enoate
CID 67041801

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (CID 22134766) is (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The InChIKey is PIMLIKDCYUCOLG-DUXPYHPUSA-M. The full InChI is InChI=1S/C10H6BrF3O5S/c11-7-5-6(2-4-9(15)16)1-3-8(7)19-20(17,18)10(12,13)14/h1-5H,(H,15,16)/p-1/b4-2+.
What are the key properties of (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate has a molecular weight of 374.11 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 22134766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).