tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)

C12H12Na4O20S2 — CID 173303437

IUPACtetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)
SMILESO=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].O=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O10S.4Na/c2*7-3(8)1-2(4(9)10)16-6(5(11)12)17(13,14)15;;;;/h2*2,6H,1H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14,15);;;;/q;;4*+1/p-4
InChIKeyHFLROZSOJNWLDT-UHFFFAOYSA-J
MW632.30 g/mol
LogP-20.86
Rot. Bonds14

About tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)

tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate) (PubChem CID 173303437) has the molecular formula C12H12Na4O20S2 and a molecular weight of 632.30 g/mol. Its IUPAC name is tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate).

Molecular Properties

Compound Nametetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)
PubChem CID173303437
Molecular FormulaC12H12Na4O20S2
Molecular Weight632.30 g/mol
Exact Mass631.90
IUPAC Nametetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)
SMILESO=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].O=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O10S.4Na/c2*7-3(8)1-2(4(9)10)16-6(5(11)12)17(13,14)15;;;;/h2*2,6H,1H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14,15);;;;/q;;4*+1/p-4
InChIKeyHFLROZSOJNWLDT-UHFFFAOYSA-J
XLogP-20.86
TPSA362.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.30
LogP ≤ 5-20.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;2-sulfobutanedioate
CID 159603821
dipotassium;sodium;2-(carboxylatomethoxy)butanedioate
CID 172785567
tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate
CID 139635071
dimagnesium bis(2-(carboxymethoxy)butanedioate)
CID 160715179
butanedioic acid;cobalt(2+);2-sulfobutanedioate
CID 174521717
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
sodium 3,4-dihydroxy-4-oxobutanoate
CID 23678821
sodium (3S)-3,4-dihydroxy-4-oxobutanoate
CID 24802275
disodium;2-aminobutanedioate
CID 172873588
sodium 2-fluoro-2-sulfoacetate
CID 141149406
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
disodium;acetic acid;(2S)-2-aminobutanedioate
CID 163675970

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)?
The IUPAC name of tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate) (CID 173303437) is tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate).
What is the SMILES notation for tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)?
The canonical SMILES for tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate) is O=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].O=C([O-])CC(OC(C(=O)O)S(=O)(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)?
The InChIKey is HFLROZSOJNWLDT-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H8O10S.4Na/c2*7-3(8)1-2(4(9)10)16-6(5(11)12)17(13,14)15;;;;/h2*2,6H,1H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14,15);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)?
tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate) has a molecular weight of 632.30 g/mol, XLogP of -20.86, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate) is sourced from PubChem (CID 173303437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).