methyl 1,1,2,2,2-pentafluoroethanesulfonate

C3H3F5O3S — CID 22020310

IUPACmethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-11-12(9,10)3(7,8)2(4,5)6/h1H3
InChIKeyAKGOLHAGFGPGKB-UHFFFAOYSA-N
MW214.11 g/mol
LogP1.12
Rot. Bonds2

About methyl 1,1,2,2,2-pentafluoroethanesulfonate

methyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 22020310) has the molecular formula C3H3F5O3S and a molecular weight of 214.11 g/mol. Its IUPAC name is methyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID22020310
Molecular FormulaC3H3F5O3S
Molecular Weight214.11 g/mol
Exact Mass213.97
IUPAC Namemethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-11-12(9,10)3(7,8)2(4,5)6/h1H3
InChIKeyAKGOLHAGFGPGKB-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,1,2,2,2-pentafluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of methyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 22020310) is methyl 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for methyl 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for methyl 1,1,2,2,2-pentafluoroethanesulfonate is COS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is AKGOLHAGFGPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O3S/c1-11-12(9,10)3(7,8)2(4,5)6/h1H3.
What are the key properties of methyl 1,1,2,2,2-pentafluoroethanesulfonate?
methyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 214.11 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 22020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).