azetidin-1-ium-3-yl methanesulfonate chloride

C4H10ClNO3S — CID 134883204

IUPACazetidin-1-ium-3-yl methanesulfonate chloride
SMILESCS(=O)(=O)OC1C[NH2+]C1.[Cl-]
InChIInChI=1S/C4H9NO3S.ClH/c1-9(6,7)8-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
InChIKeyNPTBMYLQOZSOQT-UHFFFAOYSA-N
MW187.65 g/mol
LogP-5.09
Rot. Bonds2

About azetidin-1-ium-3-yl methanesulfonate chloride

azetidin-1-ium-3-yl methanesulfonate chloride (PubChem CID 134883204) has the molecular formula C4H10ClNO3S and a molecular weight of 187.65 g/mol. Its IUPAC name is azetidin-1-ium-3-yl methanesulfonate chloride.

Molecular Properties

Compound Nameazetidin-1-ium-3-yl methanesulfonate chloride
PubChem CID134883204
Molecular FormulaC4H10ClNO3S
Molecular Weight187.65 g/mol
Exact Mass187.01
IUPAC Nameazetidin-1-ium-3-yl methanesulfonate chloride
SMILESCS(=O)(=O)OC1C[NH2+]C1.[Cl-]
InChIInChI=1S/C4H9NO3S.ClH/c1-9(6,7)8-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
InChIKeyNPTBMYLQOZSOQT-UHFFFAOYSA-N
XLogP-5.09
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 5-5.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-Methylsulfanyloxyazetidine
CID 123934218
(2-Methylazetidin-3-yl) methanesulfonate
CID 141130782
Azetidin-3-yl methanesulfonate;ethane
CID 145560211
(2S)-2-Methylazetidin-3-yl methanesulfonate
CID 167486470
Azetidin-3-ol;methanesulfonic acid
CID 175438238
Azetidin-1-ium-3-yl methanesulfonate
CID 7330604
(1-Methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate
CID 11437366
2-(1-Methylsulfonylazetidin-3-yl)oxyethanamine
CID 84051491

Frequently Asked Questions

What is the IUPAC name of azetidin-1-ium-3-yl methanesulfonate chloride?
The IUPAC name of azetidin-1-ium-3-yl methanesulfonate chloride (CID 134883204) is azetidin-1-ium-3-yl methanesulfonate chloride.
What is the SMILES notation for azetidin-1-ium-3-yl methanesulfonate chloride?
The canonical SMILES for azetidin-1-ium-3-yl methanesulfonate chloride is CS(=O)(=O)OC1C[NH2+]C1.[Cl-].
What is the InChIKey of azetidin-1-ium-3-yl methanesulfonate chloride?
The InChIKey is NPTBMYLQOZSOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S.ClH/c1-9(6,7)8-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H.
What are the key properties of azetidin-1-ium-3-yl methanesulfonate chloride?
azetidin-1-ium-3-yl methanesulfonate chloride has a molecular weight of 187.65 g/mol, XLogP of -5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-ium-3-yl methanesulfonate chloride is sourced from PubChem (CID 134883204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).