sodium 2-morpholin-4-ylethanesulfonate

C6H12NNaO4S — CID 23673676

IUPACsodium 2-morpholin-4-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCOCC1.[Na+]
InChIInChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyIRHWMYKYLWNHTL-UHFFFAOYSA-M
MW217.22 g/mol
LogP-4.13
Rot. Bonds3

About sodium 2-morpholin-4-ylethanesulfonate

sodium 2-morpholin-4-ylethanesulfonate (PubChem CID 23673676) has the molecular formula C6H12NNaO4S and a molecular weight of 217.22 g/mol. Its IUPAC name is sodium 2-morpholin-4-ylethanesulfonate.

Molecular Properties

Compound Namesodium 2-morpholin-4-ylethanesulfonate
PubChem CID23673676
Molecular FormulaC6H12NNaO4S
Molecular Weight217.22 g/mol
Exact Mass217.04
IUPAC Namesodium 2-morpholin-4-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCOCC1.[Na+]
InChIInChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyIRHWMYKYLWNHTL-UHFFFAOYSA-M
XLogP-4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-4.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium 2-morpholin-4-ylethanesulfonate?
The IUPAC name of sodium 2-morpholin-4-ylethanesulfonate (CID 23673676) is sodium 2-morpholin-4-ylethanesulfonate.
What is the SMILES notation for sodium 2-morpholin-4-ylethanesulfonate?
The canonical SMILES for sodium 2-morpholin-4-ylethanesulfonate is O=S(=O)([O-])CCN1CCOCC1.[Na+].
What is the InChIKey of sodium 2-morpholin-4-ylethanesulfonate?
The InChIKey is IRHWMYKYLWNHTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-morpholin-4-ylethanesulfonate?
sodium 2-morpholin-4-ylethanesulfonate has a molecular weight of 217.22 g/mol, XLogP of -4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-morpholin-4-ylethanesulfonate is sourced from PubChem (CID 23673676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).