bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate

C13H19BF4O3S — CID 139752879

IUPACbis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
SMILESCc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H19O3S.BF4/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;2-1(3,4)5/h2-5,14-15H,6-10H2,1H3;/q+1;-1
InChIKeyPRHBMANHYSWJKX-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.08
Rot. Bonds7

About bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate

bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate (PubChem CID 139752879) has the molecular formula C13H19BF4O3S and a molecular weight of 342.16 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
PubChem CID139752879
Molecular FormulaC13H19BF4O3S
Molecular Weight342.16 g/mol
Exact Mass342.11
IUPAC Namebis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
SMILESCc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H19O3S.BF4/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;2-1(3,4)5/h2-5,14-15H,6-10H2,1H3;/q+1;-1
InChIKeyPRHBMANHYSWJKX-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
CID 139752693
bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
CID 139752727
[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium
CID 139752558
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
CID 139752596
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752883
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
[2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752811
[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate?
The IUPAC name of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate (CID 139752879) is bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate is Cc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[B-](F)(F)F.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate?
The InChIKey is PRHBMANHYSWJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3S.BF4/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;2-1(3,4)5/h2-5,14-15H,6-10H2,1H3;/q+1;-1.
What are the key properties of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate?
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate has a molecular weight of 342.16 g/mol, XLogP of 2.08, 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-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139752879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).