1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene

C17H25F3O6SSe — CID 58884115

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene
SMILESCOCCOCCOCCOc1ccc(C[Se]CCS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H25F3O6SSe/c1-23-6-7-24-8-9-25-10-11-26-16-4-2-15(3-5-16)14-28-13-12-27(21,22)17(18,19)20/h2-5H,6-14H2,1H3
InChIKeyKGIHZYHHNCAAHV-UHFFFAOYSA-N
MW493.40 g/mol
LogP2.30
Rot. Bonds15

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene (PubChem CID 58884115) has the molecular formula C17H25F3O6SSe and a molecular weight of 493.40 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene
PubChem CID58884115
Molecular FormulaC17H25F3O6SSe
Molecular Weight493.40 g/mol
Exact Mass494.05
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene
SMILESCOCCOCCOCCOc1ccc(C[Se]CCS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H25F3O6SSe/c1-23-6-7-24-8-9-25-10-11-26-16-4-2-15(3-5-16)14-28-13-12-27(21,22)17(18,19)20/h2-5H,6-14H2,1H3
InChIKeyKGIHZYHHNCAAHV-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene (CID 58884115) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene is COCCOCCOCCOc1ccc(C[Se]CCS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene?
The InChIKey is KGIHZYHHNCAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O6SSe/c1-23-6-7-24-8-9-25-10-11-26-16-4-2-15(3-5-16)14-28-13-12-27(21,22)17(18,19)20/h2-5H,6-14H2,1H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene has a molecular weight of 493.40 g/mol, XLogP of 2.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene is sourced from PubChem (CID 58884115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).