3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid

C22H15Cl2F3N2O4S — CID 173189452

IUPAC3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1c(S(=O)(=O)O)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H15Cl2F3N2O4S/c23-15-6-3-4-13(10-15)11-19(30)29-28-12-14-5-1-2-7-16(14)20-18(34(31,32)33)9-8-17(21(20)24)22(25,26)27/h1-10,12H,11H2,(H,29,30)(H,31,32,33)
InChIKeyCACZBUCTWFEKIK-UHFFFAOYSA-N
MW531.34 g/mol
LogP5.62
Rot. Bonds6

About 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid

3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 173189452) has the molecular formula C22H15Cl2F3N2O4S and a molecular weight of 531.34 g/mol. Its IUPAC name is 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID173189452
Molecular FormulaC22H15Cl2F3N2O4S
Molecular Weight531.34 g/mol
Exact Mass530.01
IUPAC Name3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1c(S(=O)(=O)O)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H15Cl2F3N2O4S/c23-15-6-3-4-13(10-15)11-19(30)29-28-12-14-5-1-2-7-16(14)20-18(34(31,32)33)9-8-17(21(20)24)22(25,26)27/h1-10,12H,11H2,(H,29,30)(H,31,32,33)
InChIKeyCACZBUCTWFEKIK-UHFFFAOYSA-N
XLogP5.62
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
CID 87904866
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
CID 87904857
2-(3-chlorophenyl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 90766440
2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189460
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 110525145
3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
CID 87904856
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 11573346
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid (CID 173189452) is 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid is O=C(Cc1cccc(Cl)c1)NN=Cc1ccccc1-c1c(S(=O)(=O)O)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is CACZBUCTWFEKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O4S/c23-15-6-3-4-13(10-15)11-19(30)29-28-12-14-5-1-2-7-16(14)20-18(34(31,32)33)9-8-17(21(20)24)22(25,26)27/h1-10,12H,11H2,(H,29,30)(H,31,32,33).
What are the key properties of 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 531.34 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 173189452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).