sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

C14H13N2NaO6S — CID 23670347

IUPACsodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1cccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c1.[Na+]
InChIInChI=1S/C14H14N2O6S.Na/c1-10-3-2-4-11(7-10)21-9-13(17)16-15-8-12-5-6-14(22-12)23(18,19)20;/h2-8H,9H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1/b15-8+;
InChIKeyMTGRJCXBOCLATI-TWNLEINFSA-M
MW360.32 g/mol
LogP-1.97
Rot. Bonds6

About sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 23670347) has the molecular formula C14H13N2NaO6S and a molecular weight of 360.32 g/mol. Its IUPAC name is sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID23670347
Molecular FormulaC14H13N2NaO6S
Molecular Weight360.32 g/mol
Exact Mass360.04
IUPAC Namesodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1cccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c1.[Na+]
InChIInChI=1S/C14H14N2O6S.Na/c1-10-3-2-4-11(7-10)21-9-13(17)16-15-8-12-5-6-14(22-12)23(18,19)20;/h2-8H,9H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1/b15-8+;
InChIKeyMTGRJCXBOCLATI-TWNLEINFSA-M
XLogP-1.97
TPSA121.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-1.97
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'}

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Related Compounds

5-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 5166980
sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171151871
5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 6886171
5-[[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 74259890
5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 4556494
2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
N-[(E)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5333657
sodium 5-[[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 74084471
N-(furan-2-ylmethylideneamino)-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 2246608
sodium 5-[[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171151497
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841
N-[(5-methylfuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 913599

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (CID 23670347) is sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is Cc1cccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c1.[Na+].
What is the InChIKey of sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is MTGRJCXBOCLATI-TWNLEINFSA-M. The full InChI is InChI=1S/C14H14N2O6S.Na/c1-10-3-2-4-11(7-10)21-9-13(17)16-15-8-12-5-6-14(22-12)23(18,19)20;/h2-8H,9H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1/b15-8+;.
What are the key properties of sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 360.32 g/mol, XLogP of -1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 23670347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).