(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate

C4H4F6O4S — CID 87625622

IUPAC(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
SMILESCC(OS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c1-2(3(5,6)7,4(8,9)10)14-15(11,12)13/h1H3,(H,11,12,13)
InChIKeyKFCJNYVMXWSDHQ-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.69
Rot. Bonds2

About (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate (PubChem CID 87625622) has the molecular formula C4H4F6O4S and a molecular weight of 262.13 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
PubChem CID87625622
Molecular FormulaC4H4F6O4S
Molecular Weight262.13 g/mol
Exact Mass261.97
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
SMILESCC(OS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c1-2(3(5,6)7,4(8,9)10)14-15(11,12)13/h1H3,(H,11,12,13)
InChIKeyKFCJNYVMXWSDHQ-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) trimethylsilyl sulfate
CID 15212633
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate
CID 163976086
2-tert-butylperoxypropan-2-yl hydrogen sulfate
CID 175210305
CID 160972181
CID 160972181
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate (CID 87625622) is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate is CC(OS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate?
The InChIKey is KFCJNYVMXWSDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O4S/c1-2(3(5,6)7,4(8,9)10)14-15(11,12)13/h1H3,(H,11,12,13).
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate?
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate has a molecular weight of 262.13 g/mol, XLogP of 1.69, 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-methylpropan-2-yl) hydrogen sulfate is sourced from PubChem (CID 87625622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).