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

C22H15ClF3N2O4S- — CID 154393178

IUPAC2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C22H16ClF3N2O4S/c23-17-6-3-4-14(10-17)11-21(29)28-27-13-15-5-1-2-7-18(15)19-12-16(22(24,25)26)8-9-20(19)33(30,31)32/h1-10,12-13H,11H2,(H,28,29)(H,30,31,32)/p-1
InChIKeyCHCSWFGDKHZLAZ-UHFFFAOYSA-M
MW495.89 g/mol
LogP4.62
Rot. Bonds6

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

2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate (PubChem CID 154393178) has the molecular formula C22H15ClF3N2O4S- and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
PubChem CID154393178
Molecular FormulaC22H15ClF3N2O4S-
Molecular Weight495.89 g/mol
Exact Mass495.04
IUPAC Name2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C22H16ClF3N2O4S/c23-17-6-3-4-14(10-17)11-21(29)28-27-13-15-5-1-2-7-18(15)19-12-16(22(24,25)26)8-9-20(19)33(30,31)32/h1-10,12-13H,11H2,(H,28,29)(H,30,31,32)/p-1
InChIKeyCHCSWFGDKHZLAZ-UHFFFAOYSA-M
XLogP4.62
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.62
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_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189460
4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
CID 87904857
[[2-[3-(trifluoromethyl)phenyl]phenyl]methylideneamino]urea
CID 168532329
phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983455
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
CID 87904856
4-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]benzoate
CID 7256534
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 50865170
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
CID 87904866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate (CID 154393178) is 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate is O=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CHCSWFGDKHZLAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16ClF3N2O4S/c23-17-6-3-4-14(10-17)11-21(29)28-27-13-15-5-1-2-7-18(15)19-12-16(22(24,25)26)8-9-20(19)33(30,31)32/h1-10,12-13H,11H2,(H,28,29)(H,30,31,32)/p-1.
What are the key properties of 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate?
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 495.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 154393178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).