azetidin-1-ium-3-yl methanesulfonate

C4H10NO3S+ — CID 7330604

IUPACazetidin-1-ium-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1C[NH2+]C1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3/p+1
InChIKeyOQKCHUBGQMUWHK-UHFFFAOYSA-O
MW152.19 g/mol
LogP-2.09
Rot. Bonds2

About azetidin-1-ium-3-yl methanesulfonate

azetidin-1-ium-3-yl methanesulfonate (PubChem CID 7330604) has the molecular formula C4H10NO3S+ and a molecular weight of 152.19 g/mol. Its IUPAC name is azetidin-1-ium-3-yl methanesulfonate.

Molecular Properties

Compound Nameazetidin-1-ium-3-yl methanesulfonate
PubChem CID7330604
Molecular FormulaC4H10NO3S+
Molecular Weight152.19 g/mol
Exact Mass152.04
IUPAC Nameazetidin-1-ium-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1C[NH2+]C1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3/p+1
InChIKeyOQKCHUBGQMUWHK-UHFFFAOYSA-O
XLogP-2.09
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 5-2.09
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-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-2-yl methanesulfonate
CID 57226338
2-(Methylamino)ethyl methanesulfonate
CID 59562172
Azetidin-3-yl ethanesulfonate
CID 88458006
3-Methylsulfanyloxyazetidine
CID 123934218
3-Ethylsulfanyloxyazetidine
CID 124021561
(2-Methylazetidin-3-yl) methanesulfonate
CID 141130782
Azetidin-3-yl methanesulfonate;ethane
CID 145560211
(2S)-2-Methylazetidin-3-yl methanesulfonate
CID 167486470

Frequently Asked Questions

What is the IUPAC name of azetidin-1-ium-3-yl methanesulfonate?
The IUPAC name of azetidin-1-ium-3-yl methanesulfonate (CID 7330604) is azetidin-1-ium-3-yl methanesulfonate.
What is the SMILES notation for azetidin-1-ium-3-yl methanesulfonate?
The canonical SMILES for azetidin-1-ium-3-yl methanesulfonate is CS(=O)(=O)OC1C[NH2+]C1.
What is the InChIKey of azetidin-1-ium-3-yl methanesulfonate?
The InChIKey is OQKCHUBGQMUWHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3/p+1.
What are the key properties of azetidin-1-ium-3-yl methanesulfonate?
azetidin-1-ium-3-yl methanesulfonate has a molecular weight of 152.19 g/mol, XLogP of -2.09, 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 is sourced from PubChem (CID 7330604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).