3,3-difluoropropyl methanesulfonate

C4H8F2O3S — CID 150016360

IUPAC3,3-difluoropropyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)F
InChIInChI=1S/C4H8F2O3S/c1-10(7,8)9-3-2-4(5)6/h4H,2-3H2,1H3
InChIKeyDEITVTDPBVUZLI-UHFFFAOYSA-N
MW174.17 g/mol
LogP0.62
Rot. Bonds4

About 3,3-difluoropropyl methanesulfonate

3,3-difluoropropyl methanesulfonate (PubChem CID 150016360) has the molecular formula C4H8F2O3S and a molecular weight of 174.17 g/mol. Its IUPAC name is 3,3-difluoropropyl methanesulfonate.

Molecular Properties

Compound Name3,3-difluoropropyl methanesulfonate
PubChem CID150016360
Molecular FormulaC4H8F2O3S
Molecular Weight174.17 g/mol
Exact Mass174.02
IUPAC Name3,3-difluoropropyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)F
InChIInChI=1S/C4H8F2O3S/c1-10(7,8)9-3-2-4(5)6/h4H,2-3H2,1H3
InChIKeyDEITVTDPBVUZLI-UHFFFAOYSA-N
XLogP0.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropropyl methanesulfonate?
The IUPAC name of 3,3-difluoropropyl methanesulfonate (CID 150016360) is 3,3-difluoropropyl methanesulfonate.
What is the SMILES notation for 3,3-difluoropropyl methanesulfonate?
The canonical SMILES for 3,3-difluoropropyl methanesulfonate is CS(=O)(=O)OCCC(F)F.
What is the InChIKey of 3,3-difluoropropyl methanesulfonate?
The InChIKey is DEITVTDPBVUZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O3S/c1-10(7,8)9-3-2-4(5)6/h4H,2-3H2,1H3.
What are the key properties of 3,3-difluoropropyl methanesulfonate?
3,3-difluoropropyl methanesulfonate has a molecular weight of 174.17 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropropyl methanesulfonate is sourced from PubChem (CID 150016360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).