cyclohexene-1-sulfonate;4-methylmorpholin-4-ium

C11H21NO4S — CID 141286423

IUPACcyclohexene-1-sulfonate;4-methylmorpholin-4-ium
SMILESC[NH+]1CCOCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C6H10O3S.C5H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-6-2-4-7-5-3-6/h4H,1-3,5H2,(H,7,8,9);2-5H2,1H3
InChIKeyPYBNYOLWPXZGTM-UHFFFAOYSA-N
MW263.36 g/mol
LogP-0.48
Rot. Bonds1

About cyclohexene-1-sulfonate;4-methylmorpholin-4-ium

cyclohexene-1-sulfonate;4-methylmorpholin-4-ium (PubChem CID 141286423) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is cyclohexene-1-sulfonate;4-methylmorpholin-4-ium.

Molecular Properties

Compound Namecyclohexene-1-sulfonate;4-methylmorpholin-4-ium
PubChem CID141286423
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namecyclohexene-1-sulfonate;4-methylmorpholin-4-ium
SMILESC[NH+]1CCOCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C6H10O3S.C5H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-6-2-4-7-5-3-6/h4H,1-3,5H2,(H,7,8,9);2-5H2,1H3
InChIKeyPYBNYOLWPXZGTM-UHFFFAOYSA-N
XLogP-0.48
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cyclohexene-1-sulfonate;4-methylmorpholin-4-ium?
The IUPAC name of cyclohexene-1-sulfonate;4-methylmorpholin-4-ium (CID 141286423) is cyclohexene-1-sulfonate;4-methylmorpholin-4-ium.
What is the SMILES notation for cyclohexene-1-sulfonate;4-methylmorpholin-4-ium?
The canonical SMILES for cyclohexene-1-sulfonate;4-methylmorpholin-4-ium is C[NH+]1CCOCC1.O=S(=O)([O-])C1=CCCCC1.
What is the InChIKey of cyclohexene-1-sulfonate;4-methylmorpholin-4-ium?
The InChIKey is PYBNYOLWPXZGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S.C5H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-6-2-4-7-5-3-6/h4H,1-3,5H2,(H,7,8,9);2-5H2,1H3.
What are the key properties of cyclohexene-1-sulfonate;4-methylmorpholin-4-ium?
cyclohexene-1-sulfonate;4-methylmorpholin-4-ium has a molecular weight of 263.36 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-sulfonate;4-methylmorpholin-4-ium is sourced from PubChem (CID 141286423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).