sodium 1-morpholin-4-ylethanesulfonate

C6H12NNaO4S — CID 23704481

IUPACsodium 1-morpholin-4-ylethanesulfonate
SMILESCC(N1CCOCC1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO4S.Na/c1-6(12(8,9)10)7-2-4-11-5-3-7;/h6H,2-5H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyVKIAQBTVJUNZJB-UHFFFAOYSA-M
MW217.22 g/mol
LogP-3.79
Rot. Bonds2

About sodium 1-morpholin-4-ylethanesulfonate

sodium 1-morpholin-4-ylethanesulfonate (PubChem CID 23704481) has the molecular formula C6H12NNaO4S and a molecular weight of 217.22 g/mol. Its IUPAC name is sodium 1-morpholin-4-ylethanesulfonate.

Molecular Properties

Compound Namesodium 1-morpholin-4-ylethanesulfonate
PubChem CID23704481
Molecular FormulaC6H12NNaO4S
Molecular Weight217.22 g/mol
Exact Mass217.04
IUPAC Namesodium 1-morpholin-4-ylethanesulfonate
SMILESCC(N1CCOCC1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO4S.Na/c1-6(12(8,9)10)7-2-4-11-5-3-7;/h6H,2-5H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyVKIAQBTVJUNZJB-UHFFFAOYSA-M
XLogP-3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-3.79
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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Related Compounds

Mops
CID 70807
4-Morpholineethanesulfonic acid
CID 78165
4-Morpholinepropanesulfonic acid, sodium salt (1:1)
CID 3859613
4-Morpholineethanesulfonic acid, sodium salt (1:1)
CID 23673676
2-(N-Morpholino)ethanesulfonic acid hydrate
CID 16218417
4-Morpholineethanesulfonic acid, potassium salt (1:1)
CID 23702142
4-(2-Methylsulfonylethyl)morpholine
CID 22278680
4-(Ethylsulfonyl)morpholine
CID 4071453
4-(2-Methoxyethanesulfonyl)morpholine
CID 61694271
2-(Morpholin-4-yl)ethane-1-sulfonyl chloride hydrochloride
CID 75525709
(4-Methylmorpholin-4-ium-4-yl)methanesulfonate
CID 10104118
2-Morpholinopropanesulfonic acid
CID 296496

Frequently Asked Questions

What is the IUPAC name of sodium 1-morpholin-4-ylethanesulfonate?
The IUPAC name of sodium 1-morpholin-4-ylethanesulfonate (CID 23704481) is sodium 1-morpholin-4-ylethanesulfonate.
What is the SMILES notation for sodium 1-morpholin-4-ylethanesulfonate?
The canonical SMILES for sodium 1-morpholin-4-ylethanesulfonate is CC(N1CCOCC1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-morpholin-4-ylethanesulfonate?
The InChIKey is VKIAQBTVJUNZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S.Na/c1-6(12(8,9)10)7-2-4-11-5-3-7;/h6H,2-5H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-morpholin-4-ylethanesulfonate?
sodium 1-morpholin-4-ylethanesulfonate has a molecular weight of 217.22 g/mol, XLogP of -3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-morpholin-4-ylethanesulfonate is sourced from PubChem (CID 23704481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).