sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate

C4H5NaO7S — CID 23671698

IUPACsodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O7S.Na/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;+1/p-1
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-M
MW220.13 g/mol
LogP-4.54
Rot. Bonds4

About sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate

sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate (PubChem CID 23671698) has the molecular formula C4H5NaO7S and a molecular weight of 220.13 g/mol. Its IUPAC name is sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate
PubChem CID23671698
Molecular FormulaC4H5NaO7S
Molecular Weight220.13 g/mol
Exact Mass219.97
IUPAC Namesodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O7S.Na/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;+1/p-1
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-M
XLogP-4.54
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-4.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate (CID 23671698) is sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate is O=C(O)CC(C(=O)O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is WQQPDTLGLVLNOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O7S.Na/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;+1/p-1.
What are the key properties of sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate?
sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 220.13 g/mol, XLogP of -4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dihydroxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23671698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).