bis(2-methylsulfonyloxyethyl)azanium chloride

C6H16ClNO6S2 — CID 13840

IUPACbis(2-methylsulfonyloxyethyl)azanium chloride
SMILESCS(=O)(=O)OCC[NH2+]CCOS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H15NO6S2.ClH/c1-14(8,9)12-5-3-7-4-6-13-15(2,10)11;/h7H,3-6H2,1-2H3;1H
InChIKeyUPORJNYUHRVAQG-UHFFFAOYSA-N
MW297.78 g/mol
LogP-5.49
Rot. Bonds8

About bis(2-methylsulfonyloxyethyl)azanium chloride

bis(2-methylsulfonyloxyethyl)azanium chloride (PubChem CID 13840) has the molecular formula C6H16ClNO6S2 and a molecular weight of 297.78 g/mol. Its IUPAC name is bis(2-methylsulfonyloxyethyl)azanium chloride.

Molecular Properties

Compound Namebis(2-methylsulfonyloxyethyl)azanium chloride
PubChem CID13840
Molecular FormulaC6H16ClNO6S2
Molecular Weight297.78 g/mol
Exact Mass297.01
IUPAC Namebis(2-methylsulfonyloxyethyl)azanium chloride
SMILESCS(=O)(=O)OCC[NH2+]CCOS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H15NO6S2.ClH/c1-14(8,9)12-5-3-7-4-6-13-15(2,10)11;/h7H,3-6H2,1-2H3;1H
InChIKeyUPORJNYUHRVAQG-UHFFFAOYSA-N
XLogP-5.49
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 5-5.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Improsulfan Hydrochloride
CID 5284401
Unii-ghx2mnt176
CID 18948
Azanediyldi(ethane-2,1-diyl) diethane-1-sulfonate--hydrogen chloride (1/1)
CID 31880
Ethanol, 2,2'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 43684
Ethanol, 2,2'-iminodi-, dipentanesulfonate (ester), hydrochloride
CID 43686
2,2'-Iminodiethanol dipropanesulfonate hydrochloride
CID 24837998
2-(2-Methylsulfonyloxyethylamino)ethyl methanesulfonate;hydrochloride
CID 24187424
2-(2-Ethylsulfonyloxyethylamino)ethyl ethanesulfonate;hydrochloride
CID 90673519
Azanediyldi(ethane-2,1-diyl) dibutane-1-sulfonate--hydrogen chloride (1/1)
CID 90673520
Azanediyldi(ethane-2,1-diyl) dipentane-1-sulfonate--hydrogen chloride (1/1)
CID 90673521
2-(2-Methylsulfonyloxyethylamino)ethyl methanesulfonate
CID 13841
2-[Methyl(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate;hydrochloride
CID 24190831

Frequently Asked Questions

What is the IUPAC name of bis(2-methylsulfonyloxyethyl)azanium chloride?
The IUPAC name of bis(2-methylsulfonyloxyethyl)azanium chloride (CID 13840) is bis(2-methylsulfonyloxyethyl)azanium chloride.
What is the SMILES notation for bis(2-methylsulfonyloxyethyl)azanium chloride?
The canonical SMILES for bis(2-methylsulfonyloxyethyl)azanium chloride is CS(=O)(=O)OCC[NH2+]CCOS(C)(=O)=O.[Cl-].
What is the InChIKey of bis(2-methylsulfonyloxyethyl)azanium chloride?
The InChIKey is UPORJNYUHRVAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6S2.ClH/c1-14(8,9)12-5-3-7-4-6-13-15(2,10)11;/h7H,3-6H2,1-2H3;1H.
What are the key properties of bis(2-methylsulfonyloxyethyl)azanium chloride?
bis(2-methylsulfonyloxyethyl)azanium chloride has a molecular weight of 297.78 g/mol, XLogP of -5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylsulfonyloxyethyl)azanium chloride is sourced from PubChem (CID 13840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).