2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid

C21H17F3N2O5S — CID 173189460

IUPAC2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(CCc1ccco1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)O
InChIInChI=1S/C21H17F3N2O5S/c22-21(23,24)15-7-9-19(32(28,29)30)18(12-15)17-6-2-1-4-14(17)13-25-26-20(27)10-8-16-5-3-11-31-16/h1-7,9,11-13H,8,10H2,(H,26,27)(H,28,29,30)
InChIKeyYVNAUAGVDFVSRZ-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid

2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 173189460) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID173189460
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(CCc1ccco1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)O
InChIInChI=1S/C21H17F3N2O5S/c22-21(23,24)15-7-9-19(32(28,29)30)18(12-15)17-6-2-1-4-14(17)13-25-26-20(27)10-8-16-5-3-11-31-16/h1-7,9,11-13H,8,10H2,(H,26,27)(H,28,29,30)
InChIKeyYVNAUAGVDFVSRZ-UHFFFAOYSA-N
XLogP4.30
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
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

2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
CID 87904866
[[2-[3-(trifluoromethyl)phenyl]phenyl]methylideneamino]urea
CID 168532329
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983455
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533
3-(furan-2-yl)-N-(2-sulfamoylphenyl)propanamide
CID 61130146
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 135683233
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
N,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid (CID 173189460) is 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid is O=C(CCc1ccco1)NN=Cc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is YVNAUAGVDFVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c22-21(23,24)15-7-9-19(32(28,29)30)18(12-15)17-6-2-1-4-14(17)13-25-26-20(27)10-8-16-5-3-11-31-16/h1-7,9,11-13H,8,10H2,(H,26,27)(H,28,29,30).
What are the key properties of 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid?
2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 466.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(furan-2-yl)propanoylhydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 173189460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).