1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene

C13H18F3O3PS2 — CID 13272083

IUPAC1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCCCSP(=O)(OCC)Oc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H18F3O3PS2/c1-3-9-22-20(17,18-4-2)19-11-7-5-6-8-12(11)21-10-13(14,15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOOOJUTIJFFRGLF-UHFFFAOYSA-N
MW374.39 g/mol
LogP6.01
Rot. Bonds9

About 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene

1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 13272083) has the molecular formula C13H18F3O3PS2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID13272083
Molecular FormulaC13H18F3O3PS2
Molecular Weight374.39 g/mol
Exact Mass374.04
IUPAC Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCCCSP(=O)(OCC)Oc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H18F3O3PS2/c1-3-9-22-20(17,18-4-2)19-11-7-5-6-8-12(11)21-10-13(14,15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOOOJUTIJFFRGLF-UHFFFAOYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene (CID 13272083) is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene is CCCSP(=O)(OCC)Oc1ccccc1SCC(F)(F)F.
What is the InChIKey of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is OOOJUTIJFFRGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3O3PS2/c1-3-9-22-20(17,18-4-2)19-11-7-5-6-8-12(11)21-10-13(14,15)16/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene?
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 374.39 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 13272083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).