azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid

C7H15NO7S — CID 175400265

IUPACazane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.N.O=C1COCC(=O)O1
InChIInChI=1S/C4H4O4.C3H8O3S.H3N/c5-3-1-7-2-4(6)8-3;1-2-3-7(4,5)6;/h1-2H2;2-3H2,1H3,(H,4,5,6);1H3
InChIKeyRRWPDDJDEDLSJS-UHFFFAOYSA-N
MW257.26 g/mol
LogP-0.47
Rot. Bonds2

About azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid

azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid (PubChem CID 175400265) has the molecular formula C7H15NO7S and a molecular weight of 257.26 g/mol. Its IUPAC name is azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid
PubChem CID175400265
Molecular FormulaC7H15NO7S
Molecular Weight257.26 g/mol
Exact Mass257.06
IUPAC Nameazane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.N.O=C1COCC(=O)O1
InChIInChI=1S/C4H4O4.C3H8O3S.H3N/c5-3-1-7-2-4(6)8-3;1-2-3-7(4,5)6;/h1-2H2;2-3H2,1H3,(H,4,5,6);1H3
InChIKeyRRWPDDJDEDLSJS-UHFFFAOYSA-N
XLogP-0.47
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid?
The IUPAC name of azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid (CID 175400265) is azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid.
What is the SMILES notation for azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid?
The canonical SMILES for azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid is CCCS(=O)(=O)O.N.O=C1COCC(=O)O1.
What is the InChIKey of azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid?
The InChIKey is RRWPDDJDEDLSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C3H8O3S.H3N/c5-3-1-7-2-4(6)8-3;1-2-3-7(4,5)6;/h1-2H2;2-3H2,1H3,(H,4,5,6);1H3.
What are the key properties of azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid?
azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid has a molecular weight of 257.26 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid is sourced from PubChem (CID 175400265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).