(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate

C2H2F4O8S2 — CID 87509372

IUPAC(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(F)OS(=O)(=O)O
InChIInChI=1S/C2H2F4O8S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h(H,7,8,9)(H,10,11,12)
InChIKeyPUWWAMYPXKAQCD-UHFFFAOYSA-N
MW294.16 g/mol
LogP-0.19
Rot. Bonds5

About (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate

(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate (PubChem CID 87509372) has the molecular formula C2H2F4O8S2 and a molecular weight of 294.16 g/mol. Its IUPAC name is (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate.

Molecular Properties

Compound Name(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate
PubChem CID87509372
Molecular FormulaC2H2F4O8S2
Molecular Weight294.16 g/mol
Exact Mass293.91
IUPAC Name(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(F)OS(=O)(=O)O
InChIInChI=1S/C2H2F4O8S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h(H,7,8,9)(H,10,11,12)
InChIKeyPUWWAMYPXKAQCD-UHFFFAOYSA-N
XLogP-0.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate?
The IUPAC name of (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate (CID 87509372) is (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate.
What is the SMILES notation for (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate?
The canonical SMILES for (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate is O=S(=O)(O)OC(F)(F)C(F)(F)OS(=O)(=O)O.
What is the InChIKey of (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate?
The InChIKey is PUWWAMYPXKAQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2F4O8S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h(H,7,8,9)(H,10,11,12).
What are the key properties of (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate?
(1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate has a molecular weight of 294.16 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2-tetrafluoro-2-sulfooxyethyl) hydrogen sulfate is sourced from PubChem (CID 87509372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).