disodium;hydrogen phosphate;2-sulfobutanedioic acid

C4H7Na2O11PS — CID 172737600

IUPACdisodium;hydrogen phosphate;2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na.H3O4P/c5-3(6)1-2(4(7)8)12(9,10)11;;;1-5(2,3)4/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyIQQMTBMVVUMHTG-UHFFFAOYSA-L
MW340.11 g/mol
LogP-9.38
Rot. Bonds4

About disodium;hydrogen phosphate;2-sulfobutanedioic acid

disodium;hydrogen phosphate;2-sulfobutanedioic acid (PubChem CID 172737600) has the molecular formula C4H7Na2O11PS and a molecular weight of 340.11 g/mol. Its IUPAC name is disodium;hydrogen phosphate;2-sulfobutanedioic acid.

Molecular Properties

Compound Namedisodium;hydrogen phosphate;2-sulfobutanedioic acid
PubChem CID172737600
Molecular FormulaC4H7Na2O11PS
Molecular Weight340.11 g/mol
Exact Mass339.92
IUPAC Namedisodium;hydrogen phosphate;2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na.H3O4P/c5-3(6)1-2(4(7)8)12(9,10)11;;;1-5(2,3)4/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyIQQMTBMVVUMHTG-UHFFFAOYSA-L
XLogP-9.38
TPSA212.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 5-9.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;hydrogen phosphate;2-sulfobutanedioic acid 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

disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
cyanamide;2-sulfobutanedioic acid
CID 172826907
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
2-hydroxysulfonothioylbutanedioic acid
CID 159845011
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828

Frequently Asked Questions

What is the IUPAC name of disodium;hydrogen phosphate;2-sulfobutanedioic acid?
The IUPAC name of disodium;hydrogen phosphate;2-sulfobutanedioic acid (CID 172737600) is disodium;hydrogen phosphate;2-sulfobutanedioic acid.
What is the SMILES notation for disodium;hydrogen phosphate;2-sulfobutanedioic acid?
The canonical SMILES for disodium;hydrogen phosphate;2-sulfobutanedioic acid is O=C(O)CC(C(=O)O)S(=O)(=O)O.O=P([O-])([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;hydrogen phosphate;2-sulfobutanedioic acid?
The InChIKey is IQQMTBMVVUMHTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.2Na.H3O4P/c5-3(6)1-2(4(7)8)12(9,10)11;;;1-5(2,3)4/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;(H3,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;hydrogen phosphate;2-sulfobutanedioic acid?
disodium;hydrogen phosphate;2-sulfobutanedioic acid has a molecular weight of 340.11 g/mol, XLogP of -9.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydrogen phosphate;2-sulfobutanedioic acid is sourced from PubChem (CID 172737600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).