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

C16H9BrF3NO4S — CID 70240007

IUPAC(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-6-9(7-14(22)15(13)23)5-12(8-21)26(24,25)11-3-1-10(2-4-11)16(18,19)20/h1-7,22-23H/b12-5-
InChIKeyORMVLUZSBLMALD-XGICHPGQSA-N
MW448.22 g/mol
LogP4.22
Rot. Bonds3

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

(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (PubChem CID 70240007) has the molecular formula C16H9BrF3NO4S and a molecular weight of 448.22 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
PubChem CID70240007
Molecular FormulaC16H9BrF3NO4S
Molecular Weight448.22 g/mol
Exact Mass446.94
IUPAC Name(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-6-9(7-14(22)15(13)23)5-12(8-21)26(24,25)11-3-1-10(2-4-11)16(18,19)20/h1-7,22-23H/b12-5-
InChIKeyORMVLUZSBLMALD-XGICHPGQSA-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'}

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Related Compounds

(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 21221747
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 4125196
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide
CID 22000622

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (CID 70240007) is (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is N#C/C(=C/c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is ORMVLUZSBLMALD-XGICHPGQSA-N. The full InChI is InChI=1S/C16H9BrF3NO4S/c17-13-6-9(7-14(22)15(13)23)5-12(8-21)26(24,25)11-3-1-10(2-4-11)16(18,19)20/h1-7,22-23H/b12-5-.
What are the key properties of (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(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 (Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 70240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).