[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate

C12H15F3O5SSe — CID 101337018

IUPAC[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCC[C@H](OCOC)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O5SSe/c1-3-10(19-8-18-2)9-6-4-5-7-11(9)22-20-21(16,17)12(13,14)15/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyBXJIBEGORZCCMM-JTQLQIEISA-N
MW407.27 g/mol
LogP1.87
Rot. Bonds8

About [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate

[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate (PubChem CID 101337018) has the molecular formula C12H15F3O5SSe and a molecular weight of 407.27 g/mol. Its IUPAC name is [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate
PubChem CID101337018
Molecular FormulaC12H15F3O5SSe
Molecular Weight407.27 g/mol
Exact Mass407.98
IUPAC Name[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCC[C@H](OCOC)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O5SSe/c1-3-10(19-8-18-2)9-6-4-5-7-11(9)22-20-21(16,17)12(13,14)15/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyBXJIBEGORZCCMM-JTQLQIEISA-N
XLogP1.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate?
The IUPAC name of [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate (CID 101337018) is [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate?
The canonical SMILES for [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate is CC[C@H](OCOC)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate?
The InChIKey is BXJIBEGORZCCMM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3O5SSe/c1-3-10(19-8-18-2)9-6-4-5-7-11(9)22-20-21(16,17)12(13,14)15/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate?
[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate has a molecular weight of 407.27 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate is sourced from PubChem (CID 101337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).