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

C13H19F6O3PS — CID 139752693

IUPACbis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESCc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H19O3S.F6P/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;1-7(2,3,4,5)6/h2-5,14-15H,6-10H2,1H3;/q+1;-1
InChIKeyRFVUCPVNEGJUCX-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.16
Rot. Bonds7

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

bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate (PubChem CID 139752693) has the molecular formula C13H19F6O3PS and a molecular weight of 400.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
PubChem CID139752693
Molecular FormulaC13H19F6O3PS
Molecular Weight400.32 g/mol
Exact Mass400.07
IUPAC Namebis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESCc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H19O3S.F6P/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;1-7(2,3,4,5)6/h2-5,14-15H,6-10H2,1H3;/q+1;-1
InChIKeyRFVUCPVNEGJUCX-UHFFFAOYSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.16
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': 'phosphor', 'substructure': 'N/A'}

Analyze bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
CID 139752879
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
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one
CID 101009550
dibutyl(phenacyl)sulfanium bromide
CID 10545452

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The IUPAC name of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate (CID 139752693) is bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate is Cc1ccc(C(=O)C[S+](CCO)CCO)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The InChIKey is RFVUCPVNEGJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3S.F6P/c1-11-2-4-12(5-3-11)13(16)10-17(8-6-14)9-7-15;1-7(2,3,4,5)6/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 hexafluorophosphate?
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate has a molecular weight of 400.32 g/mol, XLogP of 4.16, 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 hexafluorophosphate is sourced from PubChem (CID 139752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).