3-[difluoro(methyl)silyl]propyl methanesulfonate

C5H12F2O3SSi — CID 174136012

IUPAC3-[difluoro(methyl)silyl]propyl methanesulfonate
SMILESC[Si](F)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C5H12F2O3SSi/c1-11(8,9)10-4-3-5-12(2,6)7/h3-5H2,1-2H3
InChIKeyKRSAAMBVIYWXKV-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.36
Rot. Bonds5

About 3-[difluoro(methyl)silyl]propyl methanesulfonate

3-[difluoro(methyl)silyl]propyl methanesulfonate (PubChem CID 174136012) has the molecular formula C5H12F2O3SSi and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[difluoro(methyl)silyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[difluoro(methyl)silyl]propyl methanesulfonate
PubChem CID174136012
Molecular FormulaC5H12F2O3SSi
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name3-[difluoro(methyl)silyl]propyl methanesulfonate
SMILESC[Si](F)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C5H12F2O3SSi/c1-11(8,9)10-4-3-5-12(2,6)7/h3-5H2,1-2H3
InChIKeyKRSAAMBVIYWXKV-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyl)silyl]propyl methanesulfonate?
The IUPAC name of 3-[difluoro(methyl)silyl]propyl methanesulfonate (CID 174136012) is 3-[difluoro(methyl)silyl]propyl methanesulfonate.
What is the SMILES notation for 3-[difluoro(methyl)silyl]propyl methanesulfonate?
The canonical SMILES for 3-[difluoro(methyl)silyl]propyl methanesulfonate is C[Si](F)(F)CCCOS(C)(=O)=O.
What is the InChIKey of 3-[difluoro(methyl)silyl]propyl methanesulfonate?
The InChIKey is KRSAAMBVIYWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F2O3SSi/c1-11(8,9)10-4-3-5-12(2,6)7/h3-5H2,1-2H3.
What are the key properties of 3-[difluoro(methyl)silyl]propyl methanesulfonate?
3-[difluoro(methyl)silyl]propyl methanesulfonate has a molecular weight of 218.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methyl)silyl]propyl methanesulfonate is sourced from PubChem (CID 174136012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).