(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate

C6H15NO7S2 — CID 11437366

IUPAC(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C5H11NO3S.CH4O4S/c1-6-3-5(4-6)9-10(2,7)8;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOMVUVNSQRKOZGP-UHFFFAOYSA-N
MW277.32 g/mol
LogP-3.05
Rot. Bonds3

About (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate

(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate (PubChem CID 11437366) has the molecular formula C6H15NO7S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate.

Molecular Properties

Compound Name(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate
PubChem CID11437366
Molecular FormulaC6H15NO7S2
Molecular Weight277.32 g/mol
Exact Mass277.03
IUPAC Name(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C5H11NO3S.CH4O4S/c1-6-3-5(4-6)9-10(2,7)8;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOMVUVNSQRKOZGP-UHFFFAOYSA-N
XLogP-3.05
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate with MolForge

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

Launch Full Analysis

Related Compounds

Azetidin-1-ium-3-yl methanesulfonate chloride
CID 134883204
Azetidin-3-yl methanesulfonate
CID 7330605
Azetidin-3-yl methanesulfonate hydrochloride
CID 11974881
Azetidin-3-yl methanesulfonate;methanesulfonic acid
CID 20377398
Azetidin-3-yl ethanesulfonate
CID 88458006
Azetidin-3-yl methanesulfonate;ethane
CID 145560211
2-[[(2R)-2-methylsulfonyloxypropyl]amino]ethyl methanesulfonate
CID 145848097
[(2S)-3-(methylamino)-2-methylsulfonyloxypropyl] methanesulfonate
CID 164740036
Azetidin-3-ol;methanesulfonic acid
CID 175438238
Azetidin-1-ium-3-yl methanesulfonate
CID 7330604

Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate?
The IUPAC name of (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate (CID 11437366) is (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate.
What is the SMILES notation for (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate?
The canonical SMILES for (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate is COS(=O)(=O)[O-].C[NH+]1CC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate?
The InChIKey is OMVUVNSQRKOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S.CH4O4S/c1-6-3-5(4-6)9-10(2,7)8;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate?
(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate has a molecular weight of 277.32 g/mol, XLogP of -3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate is sourced from PubChem (CID 11437366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).