[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C14H16F3NO6S2 — CID 139752852

IUPAC[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESN#Cc1ccc(C(=O)CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO6S2/c15-14(16,17)26(22,23)24-25(7-5-19,8-6-20)10-13(21)12-3-1-11(9-18)2-4-12/h1-4,19-20H,5-8,10H2
InChIKeyRYMIDFSNLYQFFG-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.31
Rot. Bonds9

About [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139752852) has the molecular formula C14H16F3NO6S2 and a molecular weight of 415.41 g/mol. Its IUPAC name is [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139752852
Molecular FormulaC14H16F3NO6S2
Molecular Weight415.41 g/mol
Exact Mass415.04
IUPAC Name[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESN#Cc1ccc(C(=O)CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO6S2/c15-14(16,17)26(22,23)24-25(7-5-19,8-6-20)10-13(21)12-3-1-11(9-18)2-4-12/h1-4,19-20H,5-8,10H2
InChIKeyRYMIDFSNLYQFFG-UHFFFAOYSA-N
XLogP1.31
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139752852) is [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate is N#Cc1ccc(C(=O)CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is RYMIDFSNLYQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO6S2/c15-14(16,17)26(22,23)24-25(7-5-19,8-6-20)10-13(21)12-3-1-11(9-18)2-4-12/h1-4,19-20H,5-8,10H2.
What are the key properties of [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 415.41 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139752852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).