(1-bromoazetidin-3-yl) methanesulfonate

C4H8BrNO3S — CID 171762595

IUPAC(1-bromoazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(Br)C1
InChIInChI=1S/C4H8BrNO3S/c1-10(7,8)9-4-2-6(5)3-4/h4H,2-3H2,1H3
InChIKeySCBFKKOOHYYZSS-UHFFFAOYSA-N
MW230.08 g/mol
LogP-0.04
Rot. Bonds2

About (1-bromoazetidin-3-yl) methanesulfonate

(1-bromoazetidin-3-yl) methanesulfonate (PubChem CID 171762595) has the molecular formula C4H8BrNO3S and a molecular weight of 230.08 g/mol. Its IUPAC name is (1-bromoazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-bromoazetidin-3-yl) methanesulfonate
PubChem CID171762595
Molecular FormulaC4H8BrNO3S
Molecular Weight230.08 g/mol
Exact Mass228.94
IUPAC Name(1-bromoazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(Br)C1
InChIInChI=1S/C4H8BrNO3S/c1-10(7,8)9-4-2-6(5)3-4/h4H,2-3H2,1H3
InChIKeySCBFKKOOHYYZSS-UHFFFAOYSA-N
XLogP-0.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromoazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-bromoazetidin-3-yl) methanesulfonate (CID 171762595) is (1-bromoazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-bromoazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-bromoazetidin-3-yl) methanesulfonate is CS(=O)(=O)OC1CN(Br)C1.
What is the InChIKey of (1-bromoazetidin-3-yl) methanesulfonate?
The InChIKey is SCBFKKOOHYYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3S/c1-10(7,8)9-4-2-6(5)3-4/h4H,2-3H2,1H3.
What are the key properties of (1-bromoazetidin-3-yl) methanesulfonate?
(1-bromoazetidin-3-yl) methanesulfonate has a molecular weight of 230.08 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromoazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 171762595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).