bis(3-methylsulfonyloxypropyl)azanium chloride

C8H20ClNO6S2 — CID 18948

IUPACbis(3-methylsulfonyloxypropyl)azanium chloride
SMILESCS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H
InChIKeyYWCASUPWYFFUHE-UHFFFAOYSA-N
MW325.84 g/mol
LogP-4.71
Rot. Bonds10

About bis(3-methylsulfonyloxypropyl)azanium chloride

bis(3-methylsulfonyloxypropyl)azanium chloride (PubChem CID 18948) has the molecular formula C8H20ClNO6S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is bis(3-methylsulfonyloxypropyl)azanium chloride.

Molecular Properties

Compound Namebis(3-methylsulfonyloxypropyl)azanium chloride
PubChem CID18948
Molecular FormulaC8H20ClNO6S2
Molecular Weight325.84 g/mol
Exact Mass325.04
IUPAC Namebis(3-methylsulfonyloxypropyl)azanium chloride
SMILESCS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H
InChIKeyYWCASUPWYFFUHE-UHFFFAOYSA-N
XLogP-4.71
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 5-4.71
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
Improsulfan
CID 18949
N-Methyl-3,3'-dimesyloxydipropylamine hydrochloride
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1-Propanol, 3,3'-iminodi-, diethanesulfonate (ester), hydrochloride
CID 3041074
1-Propanol, 3,3'-iminodi-, dipropanesulfonate (ester), hydrochloride
CID 3046108
Azanediyldi(ethane-2,1-diyl) dimethanesulfonate--hydrogen chloride (1/1)
CID 13840
Ethanol, 2,2'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 43684
1-Hexanol, 6-((3-hydroxypropyl)amino)-, dimethanesulfonate (ester), hydrochloride
CID 43696
1-Propanol, 3,3'-(ethylimino)di-, dimethanesulfonate (ester), hydrochloride
CID 198818
1-Propanol, 3,3'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 3046110
2,2'-Iminodiethanol dipropanesulfonate hydrochloride
CID 24837998
3-(3-Propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
CID 90673522

Frequently Asked Questions

What is the IUPAC name of bis(3-methylsulfonyloxypropyl)azanium chloride?
The IUPAC name of bis(3-methylsulfonyloxypropyl)azanium chloride (CID 18948) is bis(3-methylsulfonyloxypropyl)azanium chloride.
What is the SMILES notation for bis(3-methylsulfonyloxypropyl)azanium chloride?
The canonical SMILES for bis(3-methylsulfonyloxypropyl)azanium chloride is CS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O.[Cl-].
What is the InChIKey of bis(3-methylsulfonyloxypropyl)azanium chloride?
The InChIKey is YWCASUPWYFFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2.ClH/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;/h9H,3-8H2,1-2H3;1H.
What are the key properties of bis(3-methylsulfonyloxypropyl)azanium chloride?
bis(3-methylsulfonyloxypropyl)azanium chloride has a molecular weight of 325.84 g/mol, XLogP of -4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylsulfonyloxypropyl)azanium chloride is sourced from PubChem (CID 18948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).