bis(trifluoromethyl) ethane-1,2-disulfonate

C4H4F6O6S2 — CID 155793736

IUPACbis(trifluoromethyl) ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C4H4F6O6S2/c5-3(6,7)15-17(11,12)1-2-18(13,14)16-4(8,9)10/h1-2H2
InChIKeyVLTCDXWKBIYYKU-UHFFFAOYSA-N
MW326.19 g/mol
LogP0.72
Rot. Bonds5

About bis(trifluoromethyl) ethane-1,2-disulfonate

bis(trifluoromethyl) ethane-1,2-disulfonate (PubChem CID 155793736) has the molecular formula C4H4F6O6S2 and a molecular weight of 326.19 g/mol. Its IUPAC name is bis(trifluoromethyl) ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis(trifluoromethyl) ethane-1,2-disulfonate
PubChem CID155793736
Molecular FormulaC4H4F6O6S2
Molecular Weight326.19 g/mol
Exact Mass325.94
IUPAC Namebis(trifluoromethyl) ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C4H4F6O6S2/c5-3(6,7)15-17(11,12)1-2-18(13,14)16-4(8,9)10/h1-2H2
InChIKeyVLTCDXWKBIYYKU-UHFFFAOYSA-N
XLogP0.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 50.72
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 bis(trifluoromethyl) ethane-1,2-disulfonate?
The IUPAC name of bis(trifluoromethyl) ethane-1,2-disulfonate (CID 155793736) is bis(trifluoromethyl) ethane-1,2-disulfonate.
What is the SMILES notation for bis(trifluoromethyl) ethane-1,2-disulfonate?
The canonical SMILES for bis(trifluoromethyl) ethane-1,2-disulfonate is O=S(=O)(CCS(=O)(=O)OC(F)(F)F)OC(F)(F)F.
What is the InChIKey of bis(trifluoromethyl) ethane-1,2-disulfonate?
The InChIKey is VLTCDXWKBIYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O6S2/c5-3(6,7)15-17(11,12)1-2-18(13,14)16-4(8,9)10/h1-2H2.
What are the key properties of bis(trifluoromethyl) ethane-1,2-disulfonate?
bis(trifluoromethyl) ethane-1,2-disulfonate has a molecular weight of 326.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl) ethane-1,2-disulfonate is sourced from PubChem (CID 155793736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).