[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate

C16H9Cl2F3O5S — CID 175046024

IUPAC[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate
SMILESO=COc1cc(C=Cc2cc(Cl)cc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H9Cl2F3O5S/c17-12-5-11(6-13(18)8-12)2-1-10-3-4-14(15(7-10)25-9-22)26-27(23,24)16(19,20)21/h1-9H
InChIKeyLIWGANWSCGMLSC-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.93
Rot. Bonds6

About [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate

[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate (PubChem CID 175046024) has the molecular formula C16H9Cl2F3O5S and a molecular weight of 441.21 g/mol. Its IUPAC name is [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate.

Molecular Properties

Compound Name[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate
PubChem CID175046024
Molecular FormulaC16H9Cl2F3O5S
Molecular Weight441.21 g/mol
Exact Mass439.95
IUPAC Name[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate
SMILESO=COc1cc(C=Cc2cc(Cl)cc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H9Cl2F3O5S/c17-12-5-11(6-13(18)8-12)2-1-10-3-4-14(15(7-10)25-9-22)26-27(23,24)16(19,20)21/h1-9H
InChIKeyLIWGANWSCGMLSC-UHFFFAOYSA-N
XLogP4.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 154068655
[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
CID 168591800
(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
CID 11056387
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 22134766
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
CID 101053325
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate?
The IUPAC name of [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate (CID 175046024) is [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate.
What is the SMILES notation for [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate?
The canonical SMILES for [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate is O=COc1cc(C=Cc2cc(Cl)cc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate?
The InChIKey is LIWGANWSCGMLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3O5S/c17-12-5-11(6-13(18)8-12)2-1-10-3-4-14(15(7-10)25-9-22)26-27(23,24)16(19,20)21/h1-9H.
What are the key properties of [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate?
[5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate has a molecular weight of 441.21 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,5-dichlorophenyl)ethenyl]-2-(trifluoromethylsulfonyloxy)phenyl] formate is sourced from PubChem (CID 175046024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).