sodium 3-morpholin-4-ylpropane-1-sulfonate

C7H14NNaO4S — CID 3859613

IUPACsodium 3-morpholin-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1CCOCC1.[Na+]
InChIInChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(H,9,10,11);/q;+1/p-1
InChIKeyMWEMXEWFLIDTSJ-UHFFFAOYSA-M
MW231.25 g/mol
LogP-3.74
Rot. Bonds4

About sodium 3-morpholin-4-ylpropane-1-sulfonate

sodium 3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 3859613) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium 3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-morpholin-4-ylpropane-1-sulfonate
PubChem CID3859613
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium 3-morpholin-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1CCOCC1.[Na+]
InChIInChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(H,9,10,11);/q;+1/p-1
InChIKeyMWEMXEWFLIDTSJ-UHFFFAOYSA-M
XLogP-3.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.74
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 3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of sodium 3-morpholin-4-ylpropane-1-sulfonate (CID 3859613) is sodium 3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for sodium 3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for sodium 3-morpholin-4-ylpropane-1-sulfonate is O=S(=O)([O-])CCCN1CCOCC1.[Na+].
What is the InChIKey of sodium 3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is MWEMXEWFLIDTSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-morpholin-4-ylpropane-1-sulfonate?
sodium 3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 231.25 g/mol, XLogP of -3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 3859613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).