azetidin-3-yl methanesulfonate;hydrochloride

C4H10ClNO3S — CID 11974881

IUPACazetidin-3-yl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC1CNC1.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-0.64
Rot. Bonds2

About azetidin-3-yl methanesulfonate;hydrochloride

azetidin-3-yl methanesulfonate;hydrochloride (PubChem CID 11974881) has the molecular formula C4H10ClNO3S and a molecular weight of 187.65 g/mol. Its IUPAC name is azetidin-3-yl methanesulfonate;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-yl methanesulfonate;hydrochloride
PubChem CID11974881
Molecular FormulaC4H10ClNO3S
Molecular Weight187.65 g/mol
Exact Mass187.01
IUPAC Nameazetidin-3-yl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC1CNC1.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-0.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;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-3-yl methanesulfonate;hydrochloride?
The IUPAC name of azetidin-3-yl methanesulfonate;hydrochloride (CID 11974881) is azetidin-3-yl methanesulfonate;hydrochloride.
What is the SMILES notation for azetidin-3-yl methanesulfonate;hydrochloride?
The canonical SMILES for azetidin-3-yl methanesulfonate;hydrochloride is CS(=O)(=O)OC1CNC1.Cl.
What is the InChIKey of azetidin-3-yl methanesulfonate;hydrochloride?
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-3-yl methanesulfonate;hydrochloride?
azetidin-3-yl methanesulfonate;hydrochloride has a molecular weight of 187.65 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl methanesulfonate;hydrochloride is sourced from PubChem (CID 11974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).