1,4-dioxane;sulfamic acid;hydrochloride

C4H12ClNO5S — CID 160560959

IUPAC1,4-dioxane;sulfamic acid;hydrochloride
SMILESC1COCCO1.Cl.NS(=O)(=O)O
InChIInChI=1S/C4H8O2.ClH.H3NO3S/c1-2-6-4-3-5-1;;1-5(2,3)4/h1-4H2;1H;(H3,1,2,3,4)
InChIKeyQZHMFLVXNQWLEA-UHFFFAOYSA-N
MW221.66 g/mol
LogP-0.80
Rot. Bonds

About 1,4-dioxane;sulfamic acid;hydrochloride

1,4-dioxane;sulfamic acid;hydrochloride (PubChem CID 160560959) has the molecular formula C4H12ClNO5S and a molecular weight of 221.66 g/mol. Its IUPAC name is 1,4-dioxane;sulfamic acid;hydrochloride.

Molecular Properties

Compound Name1,4-dioxane;sulfamic acid;hydrochloride
PubChem CID160560959
Molecular FormulaC4H12ClNO5S
Molecular Weight221.66 g/mol
Exact Mass221.01
IUPAC Name1,4-dioxane;sulfamic acid;hydrochloride
SMILESC1COCCO1.Cl.NS(=O)(=O)O
InChIInChI=1S/C4H8O2.ClH.H3NO3S/c1-2-6-4-3-5-1;;1-5(2,3)4/h1-4H2;1H;(H3,1,2,3,4)
InChIKeyQZHMFLVXNQWLEA-UHFFFAOYSA-N
XLogP-0.80
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,4-dioxane
CID 161483686
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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;sulfamic acid;hydrochloride?
The IUPAC name of 1,4-dioxane;sulfamic acid;hydrochloride (CID 160560959) is 1,4-dioxane;sulfamic acid;hydrochloride.
What is the SMILES notation for 1,4-dioxane;sulfamic acid;hydrochloride?
The canonical SMILES for 1,4-dioxane;sulfamic acid;hydrochloride is C1COCCO1.Cl.NS(=O)(=O)O.
What is the InChIKey of 1,4-dioxane;sulfamic acid;hydrochloride?
The InChIKey is QZHMFLVXNQWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.ClH.H3NO3S/c1-2-6-4-3-5-1;;1-5(2,3)4/h1-4H2;1H;(H3,1,2,3,4).
What are the key properties of 1,4-dioxane;sulfamic acid;hydrochloride?
1,4-dioxane;sulfamic acid;hydrochloride has a molecular weight of 221.66 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;sulfamic acid;hydrochloride is sourced from PubChem (CID 160560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).