sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate

C12H8FN2NaO5S — CID 171151557

IUPACsodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(NN=Cc1ccc(S(=O)(=O)[O-])o1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C12H9FN2O5S.Na/c13-9-3-1-8(2-4-9)12(16)15-14-7-10-5-6-11(20-10)21(17,18)19;/h1-7H,(H,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyFQPFAKVUFDCJKO-UHFFFAOYSA-M
MW334.26 g/mol
LogP-1.91
Rot. Bonds4

About sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 171151557) has the molecular formula C12H8FN2NaO5S and a molecular weight of 334.26 g/mol. Its IUPAC name is sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID171151557
Molecular FormulaC12H8FN2NaO5S
Molecular Weight334.26 g/mol
Exact Mass334.00
IUPAC Namesodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(NN=Cc1ccc(S(=O)(=O)[O-])o1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C12H9FN2O5S.Na/c13-9-3-1-8(2-4-9)12(16)15-14-7-10-5-6-11(20-10)21(17,18)19;/h1-7H,(H,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyFQPFAKVUFDCJKO-UHFFFAOYSA-M
XLogP-1.91
TPSA111.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sodium 5-[(benzoylhydrazinylidene)methyl]furan-2-sulfonate
CID 171151438
sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 44784402
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
sodium 5-[[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 74084471
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
4-[(4-bromophenyl)sulfonylamino]-N-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2399832
4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]benzoate
CID 2403681
sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171669473
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
4-chloro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6870894
5-[(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-sulfonate
CID 3155195

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate (CID 171151557) is sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate is O=C(NN=Cc1ccc(S(=O)(=O)[O-])o1)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is FQPFAKVUFDCJKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9FN2O5S.Na/c13-9-3-1-8(2-4-9)12(16)15-14-7-10-5-6-11(20-10)21(17,18)19;/h1-7H,(H,15,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 334.26 g/mol, XLogP of -1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 171151557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).