disodium;hydron;2-sulfonatobutanedioate

C4H4Na2O7S — CID 133065723

IUPACdisodium;hydron;2-sulfonatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[H+].[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyJMGZBMRVDHKMKB-UHFFFAOYSA-L
MW242.12 g/mol
LogP-10.09
Rot. Bonds4

About disodium;hydron;2-sulfonatobutanedioate

disodium;hydron;2-sulfonatobutanedioate (PubChem CID 133065723) has the molecular formula C4H4Na2O7S and a molecular weight of 242.12 g/mol. Its IUPAC name is disodium;hydron;2-sulfonatobutanedioate.

Molecular Properties

Compound Namedisodium;hydron;2-sulfonatobutanedioate
PubChem CID133065723
Molecular FormulaC4H4Na2O7S
Molecular Weight242.12 g/mol
Exact Mass241.95
IUPAC Namedisodium;hydron;2-sulfonatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[H+].[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyJMGZBMRVDHKMKB-UHFFFAOYSA-L
XLogP-10.09
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-10.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;hydron;2-sulfonatobutanedioate 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 sulfosuccinate
CID 12905177
Trisodium sulfosuccinate
CID 61598
Butanoic acid, 3-sulfino-, disodium salt
CID 12578932
Butanedioic acid, 2-sulfo-, sodium salt (1:?)
CID 5463927
Sulfosuccinic Acid Sodium Salt
CID 23671698
Sulfinosuccinate
CID 91820183
Hydron;2-sulfobutanedioate
CID 126569211
Sodium sulfosuccinic acid
CID 86739946
Sodium bis-sulfosuccinate
CID 134817399
Sodium bis(2-sulfosuccinate)
CID 138377280
Trilithium sulphonatosuccinate
CID 11971296
2-Sulfobutanedioate
CID 21226407

Frequently Asked Questions

What is the IUPAC name of disodium;hydron;2-sulfonatobutanedioate?
The IUPAC name of disodium;hydron;2-sulfonatobutanedioate (CID 133065723) is disodium;hydron;2-sulfonatobutanedioate.
What is the SMILES notation for disodium;hydron;2-sulfonatobutanedioate?
The canonical SMILES for disodium;hydron;2-sulfonatobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[H+].[Na+].[Na+].
What is the InChIKey of disodium;hydron;2-sulfonatobutanedioate?
The InChIKey is JMGZBMRVDHKMKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.2Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2.
What are the key properties of disodium;hydron;2-sulfonatobutanedioate?
disodium;hydron;2-sulfonatobutanedioate has a molecular weight of 242.12 g/mol, XLogP of -10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydron;2-sulfonatobutanedioate is sourced from PubChem (CID 133065723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).