difluoromethyl ethanesulfonate

C3H6F2O3S — CID 87623276

IUPACdifluoromethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)F
InChIInChI=1S/C3H6F2O3S/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3
InChIKeyUVKUUWNSRMMDNA-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.58
Rot. Bonds3

About difluoromethyl ethanesulfonate

difluoromethyl ethanesulfonate (PubChem CID 87623276) has the molecular formula C3H6F2O3S and a molecular weight of 160.14 g/mol. Its IUPAC name is difluoromethyl ethanesulfonate.

Molecular Properties

Compound Namedifluoromethyl ethanesulfonate
PubChem CID87623276
Molecular FormulaC3H6F2O3S
Molecular Weight160.14 g/mol
Exact Mass160.00
IUPAC Namedifluoromethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)F
InChIInChI=1S/C3H6F2O3S/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3
InChIKeyUVKUUWNSRMMDNA-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.58
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 difluoromethyl ethanesulfonate?
The IUPAC name of difluoromethyl ethanesulfonate (CID 87623276) is difluoromethyl ethanesulfonate.
What is the SMILES notation for difluoromethyl ethanesulfonate?
The canonical SMILES for difluoromethyl ethanesulfonate is CCS(=O)(=O)OC(F)F.
What is the InChIKey of difluoromethyl ethanesulfonate?
The InChIKey is UVKUUWNSRMMDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O3S/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3.
What are the key properties of difluoromethyl ethanesulfonate?
difluoromethyl ethanesulfonate has a molecular weight of 160.14 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl ethanesulfonate is sourced from PubChem (CID 87623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).