ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate

C5H9F3O6S2 — CID 122600300

IUPACethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate
SMILESCCOS(=O)(=O)CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H9F3O6S2/c1-2-13-15(9,10)4-16(11,12)14-3-5(6,7)8/h2-4H2,1H3
InChIKeyQBXANPXDDNRIDB-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.22
Rot. Bonds6

About ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate

ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate (PubChem CID 122600300) has the molecular formula C5H9F3O6S2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate.

Molecular Properties

Compound Nameethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate
PubChem CID122600300
Molecular FormulaC5H9F3O6S2
Molecular Weight286.25 g/mol
Exact Mass285.98
IUPAC Nameethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate
SMILESCCOS(=O)(=O)CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H9F3O6S2/c1-2-13-15(9,10)4-16(11,12)14-3-5(6,7)8/h2-4H2,1H3
InChIKeyQBXANPXDDNRIDB-UHFFFAOYSA-N
XLogP0.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate?
The IUPAC name of ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate (CID 122600300) is ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate.
What is the SMILES notation for ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate?
The canonical SMILES for ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate is CCOS(=O)(=O)CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate?
The InChIKey is QBXANPXDDNRIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O6S2/c1-2-13-15(9,10)4-16(11,12)14-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate?
ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate has a molecular weight of 286.25 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate is sourced from PubChem (CID 122600300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).