sodium;formyl 2,3,6-trichlorobenzoate;hydride

C8H4Cl3NaO3 — CID 175136055

IUPACsodium;formyl 2,3,6-trichlorobenzoate;hydride
SMILESO=COC(=O)c1c(Cl)ccc(Cl)c1Cl.[H-].[Na+]
InChIInChI=1S/C8H3Cl3O3.Na.H/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12;;/h1-3H;;/q;+1;-1
InChIKeyFCYOMPMWWJRGMO-UHFFFAOYSA-N
MW277.47 g/mol
LogP0.08
Rot. Bonds2

About sodium;formyl 2,3,6-trichlorobenzoate;hydride

sodium;formyl 2,3,6-trichlorobenzoate;hydride (PubChem CID 175136055) has the molecular formula C8H4Cl3NaO3 and a molecular weight of 277.47 g/mol. Its IUPAC name is sodium;formyl 2,3,6-trichlorobenzoate;hydride.

Molecular Properties

Compound Namesodium;formyl 2,3,6-trichlorobenzoate;hydride
PubChem CID175136055
Molecular FormulaC8H4Cl3NaO3
Molecular Weight277.47 g/mol
Exact Mass275.91
IUPAC Namesodium;formyl 2,3,6-trichlorobenzoate;hydride
SMILESO=COC(=O)c1c(Cl)ccc(Cl)c1Cl.[H-].[Na+]
InChIInChI=1S/C8H3Cl3O3.Na.H/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12;;/h1-3H;;/q;+1;-1
InChIKeyFCYOMPMWWJRGMO-UHFFFAOYSA-N
XLogP0.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

formyl 2,3,6-trichlorobenzoate
CID 175136056
lithium;hydride;phenylphosphanyl-(2,3,6-trichlorophenyl)methanone
CID 173243395
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate
CID 2469357
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate
CID 174951975
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
2,3,6-trichloro-N-pyridin-4-ylbenzamide
CID 59618030

Frequently Asked Questions

What is the IUPAC name of sodium;formyl 2,3,6-trichlorobenzoate;hydride?
The IUPAC name of sodium;formyl 2,3,6-trichlorobenzoate;hydride (CID 175136055) is sodium;formyl 2,3,6-trichlorobenzoate;hydride.
What is the SMILES notation for sodium;formyl 2,3,6-trichlorobenzoate;hydride?
The canonical SMILES for sodium;formyl 2,3,6-trichlorobenzoate;hydride is O=COC(=O)c1c(Cl)ccc(Cl)c1Cl.[H-].[Na+].
What is the InChIKey of sodium;formyl 2,3,6-trichlorobenzoate;hydride?
The InChIKey is FCYOMPMWWJRGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O3.Na.H/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12;;/h1-3H;;/q;+1;-1.
What are the key properties of sodium;formyl 2,3,6-trichlorobenzoate;hydride?
sodium;formyl 2,3,6-trichlorobenzoate;hydride has a molecular weight of 277.47 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;formyl 2,3,6-trichlorobenzoate;hydride is sourced from PubChem (CID 175136055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).