5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

C13H8Br3N2O6S- — CID 4556494

IUPAC5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(S(=O)(=O)[O-])o1
InChIInChI=1S/C13H9Br3N2O6S/c14-7-3-9(15)13(10(16)4-7)23-6-11(19)18-17-5-8-1-2-12(24-8)25(20,21)22/h1-5H,6H2,(H,18,19)(H,20,21,22)/p-1
InChIKeyZAZAKHPOQSEVFP-UHFFFAOYSA-M
MW559.99 g/mol
LogP3.00
Rot. Bonds6

About 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 4556494) has the molecular formula C13H8Br3N2O6S- and a molecular weight of 559.99 g/mol. Its IUPAC name is 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Name5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID4556494
Molecular FormulaC13H8Br3N2O6S-
Molecular Weight559.99 g/mol
Exact Mass556.77
IUPAC Name5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(S(=O)(=O)[O-])o1
InChIInChI=1S/C13H9Br3N2O6S/c14-7-3-9(15)13(10(16)4-7)23-6-11(19)18-17-5-8-1-2-12(24-8)25(20,21)22/h1-5H,6H2,(H,18,19)(H,20,21,22)/p-1
InChIKeyZAZAKHPOQSEVFP-UHFFFAOYSA-M
XLogP3.00
TPSA121.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate with MolForge

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Related Compounds

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6885676
5-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 5166980
sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 23670347
5-[[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 74259890
5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 6886171
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 4030641
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171151871
sodium 5-[[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 74084471
N-[(E)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 44615960
2-(2,4-dibromophenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 5089749

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (CID 4556494) is 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(S(=O)(=O)[O-])o1.
What is the InChIKey of 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is ZAZAKHPOQSEVFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Br3N2O6S/c14-7-3-9(15)13(10(16)4-7)23-6-11(19)18-17-5-8-1-2-12(24-8)25(20,21)22/h1-5H,6H2,(H,18,19)(H,20,21,22)/p-1.
What are the key properties of 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 559.99 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 4556494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).