[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

C15H23F3O5S2 — CID 139752569

IUPAC[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)c1ccc(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H23F3O5S2/c1-12(2)14-5-3-13(4-6-14)11-24(9-7-19,10-8-20)23-25(21,22)15(16,17)18/h3-6,12,19-20H,7-11H2,1-2H3
InChIKeyAGYAZMJRUIOJOI-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.88
Rot. Bonds9

About [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139752569) has the molecular formula C15H23F3O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139752569
Molecular FormulaC15H23F3O5S2
Molecular Weight404.47 g/mol
Exact Mass404.09
IUPAC Name[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)c1ccc(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H23F3O5S2/c1-12(2)14-5-3-13(4-6-14)11-24(9-7-19,10-8-20)23-25(21,22)15(16,17)18/h3-6,12,19-20H,7-11H2,1-2H3
InChIKeyAGYAZMJRUIOJOI-UHFFFAOYSA-N
XLogP2.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139974852
[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752908
molecular hydrogen;(4-propan-2-ylphenyl)methanesulfonamide
CID 142616935
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 176551410
(4-propan-2-ylphenyl)methanesulfonyl chloride
CID 16776213
[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139752637
2-[2-[(4-propan-2-ylphenyl)methylsulfonyl]ethoxy]ethanamine
CID 82181159
N-ethyl-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 145265595
[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139752852
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
imino-oxo-(4-propan-2-ylphenyl)-(trifluoromethyl)-λ6-sulfane
CID 167284370

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139752569) is [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)c1ccc(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AGYAZMJRUIOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O5S2/c1-12(2)14-5-3-13(4-6-14)11-24(9-7-19,10-8-20)23-25(21,22)15(16,17)18/h3-6,12,19-20H,7-11H2,1-2H3.
What are the key properties of [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 404.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139752569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).