bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride

C18H39ClF6O14S2 — CID 172725745

IUPACbis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride
SMILESCOCCOCCOCCOC.COCCOCCOCCOC.Cl.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C8H18O4.2CHF3O3S.ClH/c2*1-9-3-5-11-7-8-12-6-4-10-2;2*2-1(3,4)8(5,6)7;/h2*3-8H2,1-2H3;2*(H,5,6,7);1H
InChIKeyHCVZFVBLIRGEGK-UHFFFAOYSA-N
MW693.07 g/mol
LogP1.83
Rot. Bonds18

About bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride

bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride (PubChem CID 172725745) has the molecular formula C18H39ClF6O14S2 and a molecular weight of 693.07 g/mol. Its IUPAC name is bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride.

Molecular Properties

Compound Namebis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride
PubChem CID172725745
Molecular FormulaC18H39ClF6O14S2
Molecular Weight693.07 g/mol
Exact Mass692.14
IUPAC Namebis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride
SMILESCOCCOCCOCCOC.COCCOCCOCCOC.Cl.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C8H18O4.2CHF3O3S.ClH/c2*1-9-3-5-11-7-8-12-6-4-10-2;2*2-1(3,4)8(5,6)7;/h2*3-8H2,1-2H3;2*(H,5,6,7);1H
InChIKeyHCVZFVBLIRGEGK-UHFFFAOYSA-N
XLogP1.83
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.07
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride?
The IUPAC name of bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride (CID 172725745) is bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride.
What is the SMILES notation for bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride?
The canonical SMILES for bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride is COCCOCCOCCOC.COCCOCCOCCOC.Cl.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride?
The InChIKey is HCVZFVBLIRGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O4.2CHF3O3S.ClH/c2*1-9-3-5-11-7-8-12-6-4-10-2;2*2-1(3,4)8(5,6)7;/h2*3-8H2,1-2H3;2*(H,5,6,7);1H.
What are the key properties of bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride?
bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride has a molecular weight of 693.07 g/mol, XLogP of 1.83, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride is sourced from PubChem (CID 172725745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).