3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate

C5H12F2O4S2 — CID 170264532

IUPAC3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate
SMILESCOS(=O)(=O)OCCCS(C)(F)F
InChIInChI=1S/C5H12F2O4S2/c1-10-13(8,9)11-4-3-5-12(2,6)7/h3-5H2,1-2H3
InChIKeyBMOGUYLNCCFDKV-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.49
Rot. Bonds6

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

3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate (PubChem CID 170264532) has the molecular formula C5H12F2O4S2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate.

Molecular Properties

Compound Name3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate
PubChem CID170264532
Molecular FormulaC5H12F2O4S2
Molecular Weight238.28 g/mol
Exact Mass238.01
IUPAC Name3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate
SMILESCOS(=O)(=O)OCCCS(C)(F)F
InChIInChI=1S/C5H12F2O4S2/c1-10-13(8,9)11-4-3-5-12(2,6)7/h3-5H2,1-2H3
InChIKeyBMOGUYLNCCFDKV-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl methyl sulfate
CID 54367099
CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
3-cyanopropyl methyl sulfate
CID 54357579
3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
CID 175534169
3-cyclohexylpropyl methyl sulfate
CID 139738684
methyl 2-sulfanylethyl sulfate
CID 58758404
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
azane;2-hydroxyethyl methyl sulfate
CID 87122976
methyl 3-oxopropyl sulfate
CID 54346494
2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 57352198
3,3-dihydroxypropyl methyl sulfate
CID 174855888

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate?
The IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate (CID 170264532) is 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate.
What is the SMILES notation for 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate?
The canonical SMILES for 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate is COS(=O)(=O)OCCCS(C)(F)F.
What is the InChIKey of 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate?
The InChIKey is BMOGUYLNCCFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F2O4S2/c1-10-13(8,9)11-4-3-5-12(2,6)7/h3-5H2,1-2H3.
What are the key properties of 3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate?
3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate has a molecular weight of 238.28 g/mol, XLogP of 1.49, 6 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 methyl sulfate is sourced from PubChem (CID 170264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).