2-morpholin-4-ium-4-ylethanesulfonate;hydrate

C6H15NO5S — CID 139072146

IUPAC2-morpholin-4-ium-4-ylethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CC[NH+]1CCOCC1
InChIInChI=1S/C6H13NO4S.H2O/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H2
InChIKeyMIIIXQJBDGSIKL-UHFFFAOYSA-N
MW213.25 g/mol
LogP-3.38
Rot. Bonds3

About 2-morpholin-4-ium-4-ylethanesulfonate;hydrate

2-morpholin-4-ium-4-ylethanesulfonate;hydrate (PubChem CID 139072146) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethanesulfonate;hydrate.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethanesulfonate;hydrate
PubChem CID139072146
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name2-morpholin-4-ium-4-ylethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CC[NH+]1CCOCC1
InChIInChI=1S/C6H13NO4S.H2O/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H2
InChIKeyMIIIXQJBDGSIKL-UHFFFAOYSA-N
XLogP-3.38
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-3.38
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 2-morpholin-4-ium-4-ylethanesulfonate;hydrate?
The IUPAC name of 2-morpholin-4-ium-4-ylethanesulfonate;hydrate (CID 139072146) is 2-morpholin-4-ium-4-ylethanesulfonate;hydrate.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethanesulfonate;hydrate?
The canonical SMILES for 2-morpholin-4-ium-4-ylethanesulfonate;hydrate is O.O=S(=O)([O-])CC[NH+]1CCOCC1.
What is the InChIKey of 2-morpholin-4-ium-4-ylethanesulfonate;hydrate?
The InChIKey is MIIIXQJBDGSIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S.H2O/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H2.
What are the key properties of 2-morpholin-4-ium-4-ylethanesulfonate;hydrate?
2-morpholin-4-ium-4-ylethanesulfonate;hydrate has a molecular weight of 213.25 g/mol, XLogP of -3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethanesulfonate;hydrate is sourced from PubChem (CID 139072146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).