dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate

C5H12F3O4PS — CID 170264387

IUPACdimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate
SMILESCOP(=O)(OC)OCCCS(F)(F)F
InChIInChI=1S/C5H12F3O4PS/c1-10-13(9,11-2)12-4-3-5-14(6,7)8/h3-5H2,1-2H3
InChIKeyZPOVEVIIUKZHAJ-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.25
Rot. Bonds7

About dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate

dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate (PubChem CID 170264387) has the molecular formula C5H12F3O4PS and a molecular weight of 256.18 g/mol. Its IUPAC name is dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate.

Molecular Properties

Compound Namedimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate
PubChem CID170264387
Molecular FormulaC5H12F3O4PS
Molecular Weight256.18 g/mol
Exact Mass256.01
IUPAC Namedimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate
SMILESCOP(=O)(OC)OCCCS(F)(F)F
InChIInChI=1S/C5H12F3O4PS/c1-10-13(9,11-2)12-4-3-5-14(6,7)8/h3-5H2,1-2H3
InChIKeyZPOVEVIIUKZHAJ-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.25
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 dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate?
The IUPAC name of dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate (CID 170264387) is dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate.
What is the SMILES notation for dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate?
The canonical SMILES for dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate is COP(=O)(OC)OCCCS(F)(F)F.
What is the InChIKey of dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate?
The InChIKey is ZPOVEVIIUKZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F3O4PS/c1-10-13(9,11-2)12-4-3-5-14(6,7)8/h3-5H2,1-2H3.
What are the key properties of dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate?
dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate has a molecular weight of 256.18 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(trifluoro-λ4-sulfanyl)propyl phosphate is sourced from PubChem (CID 170264387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).