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

C4HF9O4S — CID 162345126

IUPAC[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(2(6,7)8,3(9,10)11)4(12,13)17-18(14,15)16/h(H,14,15,16)
InChIKeyFLJKZYHVWHYJFM-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.23
Rot. Bonds3

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

[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate (PubChem CID 162345126) has the molecular formula C4HF9O4S and a molecular weight of 316.10 g/mol. Its IUPAC name is [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate.

Molecular Properties

Compound Name[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate
PubChem CID162345126
Molecular FormulaC4HF9O4S
Molecular Weight316.10 g/mol
Exact Mass315.95
IUPAC Name[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(2(6,7)8,3(9,10)11)4(12,13)17-18(14,15)16/h(H,14,15,16)
InChIKeyFLJKZYHVWHYJFM-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate?
The IUPAC name of [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate (CID 162345126) is [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate.
What is the SMILES notation for [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate?
The canonical SMILES for [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate is O=S(=O)(O)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate?
The InChIKey is FLJKZYHVWHYJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O4S/c5-1(2(6,7)8,3(9,10)11)4(12,13)17-18(14,15)16/h(H,14,15,16).
What are the key properties of [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate?
[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate has a molecular weight of 316.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate is sourced from PubChem (CID 162345126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).