disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate

C6H5ClNa2O7 — CID 88717294

IUPACdisodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate
SMILESO=C(O)CC(O)(C(=O)[O-])C(Cl)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H7ClO7.2Na/c7-3(4(10)11)6(14,5(12)13)1-2(8)9;;/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyIEQOXYJAYOYGCT-UHFFFAOYSA-L
MW270.53 g/mol
LogP-9.69
Rot. Bonds5

About disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate

disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate (PubChem CID 88717294) has the molecular formula C6H5ClNa2O7 and a molecular weight of 270.53 g/mol. Its IUPAC name is disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate.

Molecular Properties

Compound Namedisodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate
PubChem CID88717294
Molecular FormulaC6H5ClNa2O7
Molecular Weight270.53 g/mol
Exact Mass269.95
IUPAC Namedisodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate
SMILESO=C(O)CC(O)(C(=O)[O-])C(Cl)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H7ClO7.2Na/c7-3(4(10)11)6(14,5(12)13)1-2(8)9;;/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyIEQOXYJAYOYGCT-UHFFFAOYSA-L
XLogP-9.69
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.53
LogP ≤ 5-9.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
CID 174420793
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
CID 4093067
tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811

Frequently Asked Questions

What is the IUPAC name of disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate?
The IUPAC name of disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate (CID 88717294) is disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate.
What is the SMILES notation for disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate?
The canonical SMILES for disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate is O=C(O)CC(O)(C(=O)[O-])C(Cl)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate?
The InChIKey is IEQOXYJAYOYGCT-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H7ClO7.2Na/c7-3(4(10)11)6(14,5(12)13)1-2(8)9;;/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate?
disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate has a molecular weight of 270.53 g/mol, XLogP of -9.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate is sourced from PubChem (CID 88717294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).