(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile

C16H9BrF3NO4S — CID 21221747

IUPAC(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-5-9(6-14(22)15(13)23)4-12(8-21)26(24,25)11-3-1-2-10(7-11)16(18,19)20/h1-7,22-23H/b12-4+
InChIKeyUCQJAMBIRZBELC-UUILKARUSA-N
MW448.22 g/mol
LogP4.22
Rot. Bonds3

About (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile

(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (PubChem CID 21221747) has the molecular formula C16H9BrF3NO4S and a molecular weight of 448.22 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
PubChem CID21221747
Molecular FormulaC16H9BrF3NO4S
Molecular Weight448.22 g/mol
Exact Mass446.94
IUPAC Name(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-5-9(6-14(22)15(13)23)4-12(8-21)26(24,25)11-3-1-2-10(7-11)16(18,19)20/h1-7,22-23H/b12-4+
InChIKeyUCQJAMBIRZBELC-UUILKARUSA-N
XLogP4.22
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (CID 21221747) is (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is UCQJAMBIRZBELC-UUILKARUSA-N. The full InChI is InChI=1S/C16H9BrF3NO4S/c17-13-5-9(6-14(22)15(13)23)4-12(8-21)26(24,25)11-3-1-2-10(7-11)16(18,19)20/h1-7,22-23H/b12-4+.
What are the key properties of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile has a molecular weight of 448.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 21221747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).