2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate

C6H15Cl2NO5S — CID 175588943

IUPAC2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
SMILESCN(CCO)CC(Cl)Cl.COS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO.CH4O4S/c1-8(2-3-9)4-5(6)7;1-5-6(2,3)4/h5,9H,2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyWANLMLQUODZUKY-UHFFFAOYSA-N
MW284.16 g/mol
LogP0.15
Rot. Bonds5

About 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate

2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate (PubChem CID 175588943) has the molecular formula C6H15Cl2NO5S and a molecular weight of 284.16 g/mol. Its IUPAC name is 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
PubChem CID175588943
Molecular FormulaC6H15Cl2NO5S
Molecular Weight284.16 g/mol
Exact Mass283.00
IUPAC Name2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
SMILESCN(CCO)CC(Cl)Cl.COS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO.CH4O4S/c1-8(2-3-9)4-5(6)7;1-5-6(2,3)4/h5,9H,2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyWANLMLQUODZUKY-UHFFFAOYSA-N
XLogP0.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The IUPAC name of 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate (CID 175588943) is 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate.
What is the SMILES notation for 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The canonical SMILES for 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate is CN(CCO)CC(Cl)Cl.COS(=O)(=O)O.
What is the InChIKey of 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The InChIKey is WANLMLQUODZUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.CH4O4S/c1-8(2-3-9)4-5(6)7;1-5-6(2,3)4/h5,9H,2-4H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate has a molecular weight of 284.16 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate is sourced from PubChem (CID 175588943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).