molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid

C6H16NO4S+ — CID 86580378

IUPACmolecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid
SMILESO=S(=O)(O)CC[NH+]1CCOCC1.[H][H]
InChIInChI=1S/C6H13NO4S.H2/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H/p+1
InChIKeyMKYZABCPDWGMML-UHFFFAOYSA-O
MW198.26 g/mol
LogP-1.96
Rot. Bonds3

About molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid

molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid (PubChem CID 86580378) has the molecular formula C6H16NO4S+ and a molecular weight of 198.26 g/mol. Its IUPAC name is molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid.

Molecular Properties

Compound Namemolecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid
PubChem CID86580378
Molecular FormulaC6H16NO4S+
Molecular Weight198.26 g/mol
Exact Mass198.08
IUPAC Namemolecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid
SMILESO=S(=O)(O)CC[NH+]1CCOCC1.[H][H]
InChIInChI=1S/C6H13NO4S.H2/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H/p+1
InChIKeyMKYZABCPDWGMML-UHFFFAOYSA-O
XLogP-1.96
TPSA68.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid 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 molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid?
The IUPAC name of molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid (CID 86580378) is molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid.
What is the SMILES notation for molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid?
The canonical SMILES for molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid is O=S(=O)(O)CC[NH+]1CCOCC1.[H][H].
What is the InChIKey of molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid?
The InChIKey is MKYZABCPDWGMML-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NO4S.H2/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H/p+1.
What are the key properties of molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid?
molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid has a molecular weight of 198.26 g/mol, XLogP of -1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2-morpholin-4-ium-4-ylethanesulfonic acid is sourced from PubChem (CID 86580378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).