diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate

C12H16F3O6PS2 — CID 15279419

IUPACdiethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OCC
InChIInChI=1S/C12H16F3O6PS2/c1-3-19-22(16,20-4-2)9-21-24(17,18)11-8-6-5-7-10(11)23-12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyBETFFSKXYKGKBV-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.23
Rot. Bonds9

About diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate

diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate (PubChem CID 15279419) has the molecular formula C12H16F3O6PS2 and a molecular weight of 408.36 g/mol. Its IUPAC name is diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate.

Molecular Properties

Compound Namediethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
PubChem CID15279419
Molecular FormulaC12H16F3O6PS2
Molecular Weight408.36 g/mol
Exact Mass408.01
IUPAC Namediethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OCC
InChIInChI=1S/C12H16F3O6PS2/c1-3-19-22(16,20-4-2)9-21-24(17,18)11-8-6-5-7-10(11)23-12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyBETFFSKXYKGKBV-UHFFFAOYSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The IUPAC name of diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate (CID 15279419) is diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate.
What is the SMILES notation for diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The canonical SMILES for diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate is CCOP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OCC.
What is the InChIKey of diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The InChIKey is BETFFSKXYKGKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O6PS2/c1-3-19-22(16,20-4-2)9-21-24(17,18)11-8-6-5-7-10(11)23-12(13,14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate has a molecular weight of 408.36 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate is sourced from PubChem (CID 15279419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).