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

C8H19F2O4PS — CID 170264543

IUPAC3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(C)(F)F
InChIInChI=1S/C8H19F2O4PS/c1-4-12-15(11,13-5-2)14-7-6-8-16(3,9)10/h4-8H2,1-3H3
InChIKeyGIUNRTHMLCPTED-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.78
Rot. Bonds9

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

3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate (PubChem CID 170264543) has the molecular formula C8H19F2O4PS and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate.

Molecular Properties

Compound Name3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate
PubChem CID170264543
Molecular FormulaC8H19F2O4PS
Molecular Weight280.27 g/mol
Exact Mass280.07
IUPAC Name3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(C)(F)F
InChIInChI=1S/C8H19F2O4PS/c1-4-12-15(11,13-5-2)14-7-6-8-16(3,9)10/h4-8H2,1-3H3
InChIKeyGIUNRTHMLCPTED-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.78
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-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate?
The IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate (CID 170264543) is 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate.
What is the SMILES notation for 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate?
The canonical SMILES for 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate is CCOP(=O)(OCC)OCCCS(C)(F)F.
What is the InChIKey of 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate?
The InChIKey is GIUNRTHMLCPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19F2O4PS/c1-4-12-15(11,13-5-2)14-7-6-8-16(3,9)10/h4-8H2,1-3H3.
What are the key properties of 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate?
3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate has a molecular weight of 280.27 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methyl)-λ4-sulfanyl]propyl diethyl phosphate is sourced from PubChem (CID 170264543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).