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

C13H16BrF3O6S2 — CID 139752637

IUPAC[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=C(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF3O6S2/c14-11-3-1-10(2-4-11)12(20)9-24(7-5-18,8-6-19)23-25(21,22)13(15,16)17/h1-4,18-19H,5-9H2
InChIKeySMFMNDSZCHZIEF-UHFFFAOYSA-N
MW469.30 g/mol
LogP2.20
Rot. Bonds9

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

[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139752637) has the molecular formula C13H16BrF3O6S2 and a molecular weight of 469.30 g/mol. Its IUPAC name is [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139752637
Molecular FormulaC13H16BrF3O6S2
Molecular Weight469.30 g/mol
Exact Mass467.95
IUPAC Name[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=C(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF3O6S2/c14-11-3-1-10(2-4-11)12(20)9-24(7-5-18,8-6-19)23-25(21,22)13(15,16)17/h1-4,18-19H,5-9H2
InChIKeySMFMNDSZCHZIEF-UHFFFAOYSA-N
XLogP2.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139752637) is [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate is O=C(CS(CCO)(CCO)OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is SMFMNDSZCHZIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O6S2/c14-11-3-1-10(2-4-11)12(20)9-24(7-5-18,8-6-19)23-25(21,22)13(15,16)17/h1-4,18-19H,5-9H2.
What are the key properties of [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 469.30 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139752637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).