tetrasodium bis(2-sulfobutanedioate)

C8H8Na4O14S2 — CID 138377280

IUPACtetrasodium bis(2-sulfobutanedioate)
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H6O7S.4Na/c2*5-3(6)1-2(4(7)8)12(9,10)11;;;;/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;;/q;;4*+1/p-4
InChIKeyCNQKDSWROLHDPO-UHFFFAOYSA-J
MW484.23 g/mol
LogP-19.72
Rot. Bonds8

About tetrasodium bis(2-sulfobutanedioate)

tetrasodium bis(2-sulfobutanedioate) (PubChem CID 138377280) has the molecular formula C8H8Na4O14S2 and a molecular weight of 484.23 g/mol. Its IUPAC name is tetrasodium bis(2-sulfobutanedioate).

Molecular Properties

Compound Nametetrasodium bis(2-sulfobutanedioate)
PubChem CID138377280
Molecular FormulaC8H8Na4O14S2
Molecular Weight484.23 g/mol
Exact Mass483.89
IUPAC Nametetrasodium bis(2-sulfobutanedioate)
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H6O7S.4Na/c2*5-3(6)1-2(4(7)8)12(9,10)11;;;;/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;;/q;;4*+1/p-4
InChIKeyCNQKDSWROLHDPO-UHFFFAOYSA-J
XLogP-19.72
TPSA269.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.23
LogP ≤ 5-19.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-sulfobutanedioate)?
The IUPAC name of tetrasodium bis(2-sulfobutanedioate) (CID 138377280) is tetrasodium bis(2-sulfobutanedioate).
What is the SMILES notation for tetrasodium bis(2-sulfobutanedioate)?
The canonical SMILES for tetrasodium bis(2-sulfobutanedioate) is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-sulfobutanedioate)?
The InChIKey is CNQKDSWROLHDPO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H6O7S.4Na/c2*5-3(6)1-2(4(7)8)12(9,10)11;;;;/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-sulfobutanedioate)?
tetrasodium bis(2-sulfobutanedioate) has a molecular weight of 484.23 g/mol, XLogP of -19.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-sulfobutanedioate) is sourced from PubChem (CID 138377280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).