1,1-difluoroethanesulfonate

C2H3F2O3S- — CID 58224623

IUPAC1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C2H4F2O3S/c1-2(3,4)8(5,6)7/h1H3,(H,5,6,7)/p-1
InChIKeyKCBOLCDFVMDQIU-UHFFFAOYSA-M
MW145.11 g/mol
LogP0.14
Rot. Bonds1

About 1,1-difluoroethanesulfonate

1,1-difluoroethanesulfonate (PubChem CID 58224623) has the molecular formula C2H3F2O3S- and a molecular weight of 145.11 g/mol. Its IUPAC name is 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name1,1-difluoroethanesulfonate
PubChem CID58224623
Molecular FormulaC2H3F2O3S-
Molecular Weight145.11 g/mol
Exact Mass144.98
IUPAC Name1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C2H4F2O3S/c1-2(3,4)8(5,6)7/h1H3,(H,5,6,7)/p-1
InChIKeyKCBOLCDFVMDQIU-UHFFFAOYSA-M
XLogP0.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethanesulfonate?
The IUPAC name of 1,1-difluoroethanesulfonate (CID 58224623) is 1,1-difluoroethanesulfonate.
What is the SMILES notation for 1,1-difluoroethanesulfonate?
The canonical SMILES for 1,1-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoroethanesulfonate?
The InChIKey is KCBOLCDFVMDQIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4F2O3S/c1-2(3,4)8(5,6)7/h1H3,(H,5,6,7)/p-1.
What are the key properties of 1,1-difluoroethanesulfonate?
1,1-difluoroethanesulfonate has a molecular weight of 145.11 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethanesulfonate is sourced from PubChem (CID 58224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).