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caesium chloride 2-(N-morpholinio)ethanesulfonate

PubChem CID
139067579
Structure
caesium chloride 2-(N-morpholinio)ethanesulfonate_small.png
caesium chloride 2-(N-morpholinio)ethanesulfonate_3D_Structure.png
caesium chloride 2-(N-morpholinio)ethanesulfonate__Crystal_Structure.png
Molecular Formula
Synonyms
caesium chloride 2-(N-morpholinio)ethanesulfonate
Molecular Weight
363.60 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
caesium chloride 2-(N-morpholinio)ethanesulfonate.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Milić, Dalibor; Renić, Marija; Matković-C̆alogović, Dubravka. Caesium chloride 2-(N-morpholinio)ethanesulfonate. Acta Crystallographica Section E 2005;61(4):m757-m758. DOI: 10.1107/S1600536805009037
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
12.110 Å
b
8.1753 Å
c
12.566 Å
α
90.00 °
β
111.963 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0640
Component
1 x [Cl-] (Chloride ion)
Component
1 x [Cs+][O-]S(=O)(=O)CC[NH+]1CCOCC1
Component
1 x [Cs+] (Cesium ion)
Component
1 x [O-]S(=O)(=O)CC[NH+]1CCOCC1 (2-(N-Morpholino)-ethanesulfonic acid)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cesium;2-morpholin-4-ium-4-ylethanesulfonate;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C6H13NO4S.ClH.Cs/c8-12(9,10)6-3-7-1-4-11-5-2-7;;/h1-6H2,(H,8,9,10);1H;/q;;+1/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

WCZFLDLHKLEZMF-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1COCC[NH+]1CCS(=O)(=O)[O-].[Cl-].[Cs+]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C6H13ClCsNO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.60 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
362.9308337 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
362.9308337 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
79.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
219
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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