1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid

C8H16N2O7S — CID 175226273

IUPAC1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCN(C)OC(=O)CC(C(=O)ON(C)C)S(=O)(=O)O
InChIInChI=1S/C8H16N2O7S/c1-9(2)16-7(11)5-6(18(13,14)15)8(12)17-10(3)4/h6H,5H2,1-4H3,(H,13,14,15)
InChIKeyRUHLUJXDDKZKIW-UHFFFAOYSA-N
MW284.29 g/mol
LogP-1.33
Rot. Bonds6

About 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 175226273) has the molecular formula C8H16N2O7S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID175226273
Molecular FormulaC8H16N2O7S
Molecular Weight284.29 g/mol
Exact Mass284.07
IUPAC Name1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCN(C)OC(=O)CC(C(=O)ON(C)C)S(=O)(=O)O
InChIInChI=1S/C8H16N2O7S/c1-9(2)16-7(11)5-6(18(13,14)15)8(12)17-10(3)4/h6H,5H2,1-4H3,(H,13,14,15)
InChIKeyRUHLUJXDDKZKIW-UHFFFAOYSA-N
XLogP-1.33
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid (CID 175226273) is 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid is CN(C)OC(=O)CC(C(=O)ON(C)C)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is RUHLUJXDDKZKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O7S/c1-9(2)16-7(11)5-6(18(13,14)15)8(12)17-10(3)4/h6H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 284.29 g/mol, XLogP of -1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(dimethylaminooxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 175226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).