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

C6H15F2O4PS — CID 170264553

IUPAC3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCS(C)(F)F
InChIInChI=1S/C6H15F2O4PS/c1-10-13(9,11-2)12-5-4-6-14(3,7)8/h4-6H2,1-3H3
InChIKeyAYLNCCOBKIVVNK-UHFFFAOYSA-N
MW252.22 g/mol
LogP3.00
Rot. Bonds7

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

3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate (PubChem CID 170264553) has the molecular formula C6H15F2O4PS and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate.

Molecular Properties

Compound Name3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate
PubChem CID170264553
Molecular FormulaC6H15F2O4PS
Molecular Weight252.22 g/mol
Exact Mass252.04
IUPAC Name3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCS(C)(F)F
InChIInChI=1S/C6H15F2O4PS/c1-10-13(9,11-2)12-5-4-6-14(3,7)8/h4-6H2,1-3H3
InChIKeyAYLNCCOBKIVVNK-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 53.00
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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Related Compounds

4-Methylsulfanylbutyl dihydrogen phosphate
CID 91209105
3-Diethoxyphosphorylpropyl-difluoro-methyl-lambda4-sulfane
CID 170264287
Diethyl 3-(trifluoro-lambda4-sulfanyl)propyl phosphate
CID 170264290
Trifluoro-[3-[methoxy(methyl)phosphoryl]oxypropyl]-lambda4-sulfane
CID 170264386
Dimethyl 3-(trifluoro-lambda4-sulfanyl)propyl phosphate
CID 170264387
3-[Difluoro(methyl)-lambda4-sulfanyl]propyl diethyl phosphate
CID 170264543
Difluoro-[3-[methoxy(methyl)phosphoryl]oxypropyl]-methyl-lambda4-sulfane
CID 170264550
3-Dimethoxyphosphorylpropyl-difluoro-methyl-lambda4-sulfane
CID 170264565
3-[Tert-butyl(difluoro)-lambda4-sulfanyl]propyl diethyl phosphate
CID 170264795
Diethyl 3-[fluoro(dimethyl)-lambda4-sulfanyl]propyl phosphate
CID 170265358
3-(Methylthio)propyl Dihydrogen Phosphate
CID 121338459
Methyl 3-(trimethyl-lambda4-sulfanyl)propyl hydrogen phosphate
CID 146177278

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate?
The IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate (CID 170264553) is 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate.
What is the SMILES notation for 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate?
The canonical SMILES for 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate is COP(=O)(OC)OCCCS(C)(F)F.
What is the InChIKey of 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate?
The InChIKey is AYLNCCOBKIVVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15F2O4PS/c1-10-13(9,11-2)12-5-4-6-14(3,7)8/h4-6H2,1-3H3.
What are the key properties of 3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate?
3-[difluoro(methyl)-λ4-sulfanyl]propyl dimethyl phosphate has a molecular weight of 252.22 g/mol, XLogP of 3.00, 7 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 dimethyl phosphate is sourced from PubChem (CID 170264553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).