bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium

C13H16F3O3S+ — CID 139752596

IUPACbis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3O3S/c14-13(15,16)11-3-1-10(2-4-11)12(19)9-20(7-5-17)8-6-18/h1-4,17-18H,5-9H2/q+1
InChIKeyIGRQGHRIRNMTSU-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.49
Rot. Bonds7

About bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium

bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium (PubChem CID 139752596) has the molecular formula C13H16F3O3S+ and a molecular weight of 309.33 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
PubChem CID139752596
Molecular FormulaC13H16F3O3S+
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Namebis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3O3S/c14-13(15,16)11-3-1-10(2-4-11)12(19)9-20(7-5-17)8-6-18/h1-4,17-18H,5-9H2/q+1
InChIKeyIGRQGHRIRNMTSU-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752883
bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
CID 139752727
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
CID 139752693
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
CID 175394574
CID 175394574
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium?
The IUPAC name of bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium (CID 139752596) is bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium?
The canonical SMILES for bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium is O=C(C[S+](CCO)CCO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium?
The InChIKey is IGRQGHRIRNMTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3O3S/c14-13(15,16)11-3-1-10(2-4-11)12(19)9-20(7-5-17)8-6-18/h1-4,17-18H,5-9H2/q+1.
What are the key properties of bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium?
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium has a molecular weight of 309.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium is sourced from PubChem (CID 139752596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).