sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate

C16H16ClNaO8 — CID 160658060

IUPACsodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate
SMILESCC(=O)OCc1ccc(C=O)o1.CC(=O)[O-].O=Cc1ccc(CCl)o1.[Na+]
InChIInChI=1S/C8H8O4.C6H5ClO2.C2H4O2.Na/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5;1-2(3)4;/h2-4H,5H2,1H3;1-2,4H,3H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyRLHQRBZPMFFWJC-UHFFFAOYSA-M
MW394.74 g/mol
LogP-1.25
Rot. Bonds5

About sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate

sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate (PubChem CID 160658060) has the molecular formula C16H16ClNaO8 and a molecular weight of 394.74 g/mol. Its IUPAC name is sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate.

Molecular Properties

Compound Namesodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate
PubChem CID160658060
Molecular FormulaC16H16ClNaO8
Molecular Weight394.74 g/mol
Exact Mass394.04
IUPAC Namesodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate
SMILESCC(=O)OCc1ccc(C=O)o1.CC(=O)[O-].O=Cc1ccc(CCl)o1.[Na+]
InChIInChI=1S/C8H8O4.C6H5ClO2.C2H4O2.Na/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5;1-2(3)4;/h2-4H,5H2,1H3;1-2,4H,3H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyRLHQRBZPMFFWJC-UHFFFAOYSA-M
XLogP-1.25
TPSA126.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
CID 175563077
(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
CID 126696505
5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
CID 159391992
(5-formylfuran-2-yl)methyl acetate;[5-(hydroxymethyl)oxolan-2-yl]methyl acetate;molecular hydrogen
CID 158130539
sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
CID 71752262
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
CID 145448996
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
CID 3252961
[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
CID 2404252
[5-[(E)-[(4-sulfamoylbenzoyl)hydrazinylidene]methyl]furan-2-yl]methyl acetate
CID 45109414
[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164666
(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate
CID 159112103
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247

Frequently Asked Questions

What is the IUPAC name of sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate?
The IUPAC name of sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate (CID 160658060) is sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate.
What is the SMILES notation for sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate?
The canonical SMILES for sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate is CC(=O)OCc1ccc(C=O)o1.CC(=O)[O-].O=Cc1ccc(CCl)o1.[Na+].
What is the InChIKey of sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate?
The InChIKey is RLHQRBZPMFFWJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4.C6H5ClO2.C2H4O2.Na/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5;1-2(3)4;/h2-4H,5H2,1H3;1-2,4H,3H2;1H3,(H,3,4);/q;;;+1/p-1.
What are the key properties of sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate?
sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate has a molecular weight of 394.74 g/mol, XLogP of -1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate is sourced from PubChem (CID 160658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).