1,1-difluoro-2-methoxyethanesulfonate

C3H5F2O4S- — CID 58100665

IUPAC1,1-difluoro-2-methoxyethanesulfonate
SMILESCOCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O4S/c1-9-2-3(4,5)10(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyCDMLSPQRYBSMFZ-UHFFFAOYSA-M
MW175.13 g/mol
LogP-0.23
Rot. Bonds3

About 1,1-difluoro-2-methoxyethanesulfonate

1,1-difluoro-2-methoxyethanesulfonate (PubChem CID 58100665) has the molecular formula C3H5F2O4S- and a molecular weight of 175.13 g/mol. Its IUPAC name is 1,1-difluoro-2-methoxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-methoxyethanesulfonate
PubChem CID58100665
Molecular FormulaC3H5F2O4S-
Molecular Weight175.13 g/mol
Exact Mass174.99
IUPAC Name1,1-difluoro-2-methoxyethanesulfonate
SMILESCOCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O4S/c1-9-2-3(4,5)10(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyCDMLSPQRYBSMFZ-UHFFFAOYSA-M
XLogP-0.23
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-difluoro-2-methoxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-methoxyethanesulfonate (CID 58100665) is 1,1-difluoro-2-methoxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-methoxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-methoxyethanesulfonate is COCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-methoxyethanesulfonate?
The InChIKey is CDMLSPQRYBSMFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F2O4S/c1-9-2-3(4,5)10(6,7)8/h2H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 1,1-difluoro-2-methoxyethanesulfonate?
1,1-difluoro-2-methoxyethanesulfonate has a molecular weight of 175.13 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methoxyethanesulfonate is sourced from PubChem (CID 58100665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).