3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate

C11H25F2O4PS — CID 170264795

IUPAC3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(F)(F)C(C)(C)C
InChIInChI=1S/C11H25F2O4PS/c1-6-15-18(14,16-7-2)17-9-8-10-19(12,13)11(3,4)5/h6-10H2,1-5H3
InChIKeyQVNUVIIUUOENIF-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.95
Rot. Bonds9

About 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate

3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate (PubChem CID 170264795) has the molecular formula C11H25F2O4PS and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate.

Molecular Properties

Compound Name3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate
PubChem CID170264795
Molecular FormulaC11H25F2O4PS
Molecular Weight322.35 g/mol
Exact Mass322.12
IUPAC Name3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(F)(F)C(C)(C)C
InChIInChI=1S/C11H25F2O4PS/c1-6-15-18(14,16-7-2)17-9-8-10-19(12,13)11(3,4)5/h6-10H2,1-5H3
InChIKeyQVNUVIIUUOENIF-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate?
The IUPAC name of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate (CID 170264795) is 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate.
What is the SMILES notation for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate?
The canonical SMILES for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate is CCOP(=O)(OCC)OCCCS(F)(F)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate?
The InChIKey is QVNUVIIUUOENIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25F2O4PS/c1-6-15-18(14,16-7-2)17-9-8-10-19(12,13)11(3,4)5/h6-10H2,1-5H3.
What are the key properties of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate?
3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate has a molecular weight of 322.35 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl diethyl phosphate is sourced from PubChem (CID 170264795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).