[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C22H16BrF3N2O4S — CID 73233918

IUPAC[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1Br)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16BrF3N2O4S/c23-19-7-3-1-5-15(19)13-21(29)28-27-14-16-6-2-4-8-20(16)32-33(30,31)18-11-9-17(10-12-18)22(24,25)26/h1-12,14H,13H2,(H,28,29)
InChIKeyIVCSPSKTISLOTR-UHFFFAOYSA-N
MW541.35 g/mol
LogP4.93
Rot. Bonds7

About [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73233918) has the molecular formula C22H16BrF3N2O4S and a molecular weight of 541.35 g/mol. Its IUPAC name is [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73233918
Molecular FormulaC22H16BrF3N2O4S
Molecular Weight541.35 g/mol
Exact Mass540.00
IUPAC Name[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1Br)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16BrF3N2O4S/c23-19-7-3-1-5-15(19)13-21(29)28-27-14-16-6-2-4-8-20(16)32-33(30,31)18-11-9-17(10-12-18)22(24,25)26/h1-12,14H,13H2,(H,28,29)
InChIKeyIVCSPSKTISLOTR-UHFFFAOYSA-N
XLogP4.93
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233881
[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233948
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
N-[(2-phenoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 4256712

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73233918) is [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Cc1ccccc1Br)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is IVCSPSKTISLOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N2O4S/c23-19-7-3-1-5-15(19)13-21(29)28-27-14-16-6-2-4-8-20(16)32-33(30,31)18-11-9-17(10-12-18)22(24,25)26/h1-12,14H,13H2,(H,28,29).
What are the key properties of [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 541.35 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73233918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).