[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate

C16H12ClF3O4S — CID 162556238

IUPAC[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate
SMILESCO/C=C(/OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3O4S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14/h2-10H,1H3/b15-10+
InChIKeyAJQONFKSIKFKEC-XNTDXEJSSA-N
MW392.78 g/mol
LogP4.71
Rot. Bonds5

About [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate

[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate (PubChem CID 162556238) has the molecular formula C16H12ClF3O4S and a molecular weight of 392.78 g/mol. Its IUPAC name is [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate
PubChem CID162556238
Molecular FormulaC16H12ClF3O4S
Molecular Weight392.78 g/mol
Exact Mass392.01
IUPAC Name[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate
SMILESCO/C=C(/OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3O4S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14/h2-10H,1H3/b15-10+
InChIKeyAJQONFKSIKFKEC-XNTDXEJSSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate (CID 162556238) is [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate is CO/C=C(/OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate?
The InChIKey is AJQONFKSIKFKEC-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H12ClF3O4S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14/h2-10H,1H3/b15-10+.
What are the key properties of [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate?
[(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate has a molecular weight of 392.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 162556238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).