2-morpholin-4-ylethanesulfonate

C6H12NO4S- — CID 4599203

IUPAC2-morpholin-4-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCOCC1
InChIInChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1
InChIKeySXGZJKUKBWWHRA-UHFFFAOYSA-M
MW194.23 g/mol
LogP-1.14
Rot. Bonds3

About 2-morpholin-4-ylethanesulfonate

2-morpholin-4-ylethanesulfonate (PubChem CID 4599203) has the molecular formula C6H12NO4S- and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-morpholin-4-ylethanesulfonate.

Molecular Properties

Compound Name2-morpholin-4-ylethanesulfonate
PubChem CID4599203
Molecular FormulaC6H12NO4S-
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name2-morpholin-4-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCOCC1
InChIInChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1
InChIKeySXGZJKUKBWWHRA-UHFFFAOYSA-M
XLogP-1.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethanesulfonate?
The IUPAC name of 2-morpholin-4-ylethanesulfonate (CID 4599203) is 2-morpholin-4-ylethanesulfonate.
What is the SMILES notation for 2-morpholin-4-ylethanesulfonate?
The canonical SMILES for 2-morpholin-4-ylethanesulfonate is O=S(=O)([O-])CCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethanesulfonate?
The InChIKey is SXGZJKUKBWWHRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1.
What are the key properties of 2-morpholin-4-ylethanesulfonate?
2-morpholin-4-ylethanesulfonate has a molecular weight of 194.23 g/mol, XLogP of -1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethanesulfonate is sourced from PubChem (CID 4599203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).