4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide

C17H16FN3O5RfS — CID 169119859

IUPAC4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide
SMILESCOc1ccc(COc2cc(C=O)cc(F)c2N2CC(=O)N[N+]2=O)cc1.[Rf].[SH-]
InChIInChI=1S/C17H14FN3O5.Rf.H2S/c1-25-13-4-2-11(3-5-13)10-26-15-7-12(9-22)6-14(18)17(15)20-8-16(23)19-21(20)24;;/h2-7,9H,8,10H2,1H3;;1H2
InChIKeyFYSVPMLOSMHDKZ-UHFFFAOYSA-N
MW660.40 g/mol
LogP1.50
Rot. Bonds6

About 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide

4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide (PubChem CID 169119859) has the molecular formula C17H16FN3O5RfS and a molecular weight of 660.40 g/mol. Its IUPAC name is 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide.

Molecular Properties

Compound Name4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide
PubChem CID169119859
Molecular FormulaC17H16FN3O5RfS
Molecular Weight660.40 g/mol
Exact Mass660.20
IUPAC Name4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide
SMILESCOc1ccc(COc2cc(C=O)cc(F)c2N2CC(=O)N[N+]2=O)cc1.[Rf].[SH-]
InChIInChI=1S/C17H14FN3O5.Rf.H2S/c1-25-13-4-2-11(3-5-13)10-26-15-7-12(9-22)6-14(18)17(15)20-8-16(23)19-21(20)24;;/h2-7,9H,8,10H2,1H3;;1H2
InChIKeyFYSVPMLOSMHDKZ-UHFFFAOYSA-N
XLogP1.50
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
CID 169120023
4-[(4-methoxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 28880560
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
3-fluoro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 103850009
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
5-[(4-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 113469448
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde
CID 165023921
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631
2,4-difluoro-3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 170431907

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide?
The IUPAC name of 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide (CID 169119859) is 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide.
What is the SMILES notation for 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide?
The canonical SMILES for 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide is COc1ccc(COc2cc(C=O)cc(F)c2N2CC(=O)N[N+]2=O)cc1.[Rf].[SH-].
What is the InChIKey of 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide?
The InChIKey is FYSVPMLOSMHDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5.Rf.H2S/c1-25-13-4-2-11(3-5-13)10-26-15-7-12(9-22)6-14(18)17(15)20-8-16(23)19-21(20)24;;/h2-7,9H,8,10H2,1H3;;1H2.
What are the key properties of 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide?
4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide has a molecular weight of 660.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide is sourced from PubChem (CID 169119859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).