[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate

C4HF9O4S — CID 126689185

IUPAC[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-2(6,7)1(3(8,9)10,4(11,12)13)17-18(14,15)16/h(H,14,15,16)
InChIKeyJQORWZNRHVAIPV-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.23
Rot. Bonds2

About [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate

[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate (PubChem CID 126689185) has the molecular formula C4HF9O4S and a molecular weight of 316.10 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate
PubChem CID126689185
Molecular FormulaC4HF9O4S
Molecular Weight316.10 g/mol
Exact Mass315.95
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-2(6,7)1(3(8,9)10,4(11,12)13)17-18(14,15)16/h(H,14,15,16)
InChIKeyJQORWZNRHVAIPV-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate (CID 126689185) is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate is O=S(=O)(O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate?
The InChIKey is JQORWZNRHVAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O4S/c5-2(6,7)1(3(8,9)10,4(11,12)13)17-18(14,15)16/h(H,14,15,16).
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate?
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate has a molecular weight of 316.10 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 126689185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).