methyl 1,1-difluoroethanesulfonate

C3H6F2O3S — CID 58070593

IUPACmethyl 1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(C)(F)F
InChIInChI=1S/C3H6F2O3S/c1-3(4,5)9(6,7)8-2/h1-2H3
InChIKeyQDEOYEJJJXNMQC-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.58
Rot. Bonds2

About methyl 1,1-difluoroethanesulfonate

methyl 1,1-difluoroethanesulfonate (PubChem CID 58070593) has the molecular formula C3H6F2O3S and a molecular weight of 160.14 g/mol. Its IUPAC name is methyl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namemethyl 1,1-difluoroethanesulfonate
PubChem CID58070593
Molecular FormulaC3H6F2O3S
Molecular Weight160.14 g/mol
Exact Mass160.00
IUPAC Namemethyl 1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(C)(F)F
InChIInChI=1S/C3H6F2O3S/c1-3(4,5)9(6,7)8-2/h1-2H3
InChIKeyQDEOYEJJJXNMQC-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

Methyl 1h-tetrafluoroethanesulfonate
CID 129806117
Methyl Pentafluoroethanesulfonate
CID 22020310
Methyl 2,2,2-trifluoroethane-1-sulfonate
CID 23287282
Fluoro 1,1-difluoroethanesulfonate
CID 56995313
Fluoro 1,1-difluoropropane-1-sulfonate
CID 57017022
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
1,1-Difluoroethanesulfonate
CID 58224623
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980
1,1-Difluoropropane-1-sulfonate
CID 58491386
Methyl 1,1-difluorobutane-1-sulfonate
CID 87154528
Trifluoromethyl ethanesulfonate
CID 87251774
Difluoromethyl ethanesulfonate
CID 87623276

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-difluoroethanesulfonate?
The IUPAC name of methyl 1,1-difluoroethanesulfonate (CID 58070593) is methyl 1,1-difluoroethanesulfonate.
What is the SMILES notation for methyl 1,1-difluoroethanesulfonate?
The canonical SMILES for methyl 1,1-difluoroethanesulfonate is COS(=O)(=O)C(C)(F)F.
What is the InChIKey of methyl 1,1-difluoroethanesulfonate?
The InChIKey is QDEOYEJJJXNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O3S/c1-3(4,5)9(6,7)8-2/h1-2H3.
What are the key properties of methyl 1,1-difluoroethanesulfonate?
methyl 1,1-difluoroethanesulfonate has a molecular weight of 160.14 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 58070593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).