tris(2,3-disulfobutanedioic acid);zinc

C12H18O30S6Zn3 — CID 155678413

IUPACtris(2,3-disulfobutanedioic acid);zinc
SMILESO=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Zn].[Zn].[Zn]
InChIInChI=1S/3C4H6O10S2.3Zn/c3*5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;;/h3*1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;;
InChIKeyRIMMKWSSVLKODM-UHFFFAOYSA-N
MW1030.82 g/mol
LogP-7.00
Rot. Bonds15

About tris(2,3-disulfobutanedioic acid);zinc

tris(2,3-disulfobutanedioic acid);zinc (PubChem CID 155678413) has the molecular formula C12H18O30S6Zn3 and a molecular weight of 1030.82 g/mol. Its IUPAC name is tris(2,3-disulfobutanedioic acid);zinc.

Molecular Properties

Compound Nametris(2,3-disulfobutanedioic acid);zinc
PubChem CID155678413
Molecular FormulaC12H18O30S6Zn3
Molecular Weight1030.82 g/mol
Exact Mass1025.61
IUPAC Nametris(2,3-disulfobutanedioic acid);zinc
SMILESO=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Zn].[Zn].[Zn]
InChIInChI=1S/3C4H6O10S2.3Zn/c3*5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;;/h3*1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;;
InChIKeyRIMMKWSSVLKODM-UHFFFAOYSA-N
XLogP-7.00
TPSA550.02 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.82
LogP ≤ 5-7.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-disulfobutanedioic acid
CID 88831180
magnesium;2,3-disulfobutanedioic acid;hydride
CID 175074366
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
2-methylidene-3-sulfobutanedioic acid
CID 174404330
calcium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174453364
strontium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174524960
barium(2+);2-sulfopropanoic acid
CID 54607271
4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
CID 173453073
2-methylpropanoic acid;sulfuric acid
CID 160710390
potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
CID 175203485
2-amino-3,3-disulfopropanoic acid
CID 175428121
magnesium;hydride;2-sulfopropanoic acid
CID 174753911

Frequently Asked Questions

What is the IUPAC name of tris(2,3-disulfobutanedioic acid);zinc?
The IUPAC name of tris(2,3-disulfobutanedioic acid);zinc (CID 155678413) is tris(2,3-disulfobutanedioic acid);zinc.
What is the SMILES notation for tris(2,3-disulfobutanedioic acid);zinc?
The canonical SMILES for tris(2,3-disulfobutanedioic acid);zinc is O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Zn].[Zn].[Zn].
What is the InChIKey of tris(2,3-disulfobutanedioic acid);zinc?
The InChIKey is RIMMKWSSVLKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6O10S2.3Zn/c3*5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14;;;/h3*1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14);;;.
What are the key properties of tris(2,3-disulfobutanedioic acid);zinc?
tris(2,3-disulfobutanedioic acid);zinc has a molecular weight of 1030.82 g/mol, XLogP of -7.00, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-disulfobutanedioic acid);zinc is sourced from PubChem (CID 155678413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).