[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C22H16ClF3N2O4S — CID 73234025

IUPAC[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16ClF3N2O4S/c23-18-6-3-4-15(12-18)13-21(29)28-27-14-16-5-1-2-7-20(16)32-33(30,31)19-10-8-17(9-11-19)22(24,25)26/h1-12,14H,13H2,(H,28,29)
InChIKeyKVXSABPEWGLBEH-UHFFFAOYSA-N
MW496.89 g/mol
LogP4.82
Rot. Bonds7

About [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73234025) has the molecular formula C22H16ClF3N2O4S and a molecular weight of 496.89 g/mol. Its IUPAC name is [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73234025
Molecular FormulaC22H16ClF3N2O4S
Molecular Weight496.89 g/mol
Exact Mass496.05
IUPAC Name[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16ClF3N2O4S/c23-18-6-3-4-15(12-18)13-21(29)28-27-14-16-5-1-2-7-20(16)32-33(30,31)19-10-8-17(9-11-19)22(24,25)26/h1-12,14H,13H2,(H,28,29)
InChIKeyKVXSABPEWGLBEH-UHFFFAOYSA-N
XLogP4.82
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 54.82
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-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
[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-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73234025) is [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is KVXSABPEWGLBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4S/c23-18-6-3-4-15(12-18)13-21(29)28-27-14-16-5-1-2-7-20(16)32-33(30,31)19-10-8-17(9-11-19)22(24,25)26/h1-12,14H,13H2,(H,28,29).
What are the key properties of [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 496.89 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73234025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).