(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate

C12H12F6O3S — CID 23206164

IUPAC(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O3S/c1-2-8-22(19,20)21-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyQAOSKLDZKOEPFF-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.76
Rot. Bonds5

About (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate

(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate (PubChem CID 23206164) has the molecular formula C12H12F6O3S and a molecular weight of 350.28 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
PubChem CID23206164
Molecular FormulaC12H12F6O3S
Molecular Weight350.28 g/mol
Exact Mass350.04
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O3S/c1-2-8-22(19,20)21-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyQAOSKLDZKOEPFF-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate
CID 15212634
N-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy-diphenyl-λ4-sulfanyl]-N-propan-2-ylpropan-2-amine
CID 134935383
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
propylsulfonyl benzenesulfonate
CID 174788373
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58895597
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
naphthalene;propyl propane-1-sulfonate
CID 174580262
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate
CID 16662828
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate
CID 139721246
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
CID 87118727
2,3,3,3-tetrafluoro-N-methyl-2-phenylpropan-1-amine
CID 84735274

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate (CID 23206164) is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate is CCCS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate?
The InChIKey is QAOSKLDZKOEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3S/c1-2-8-22(19,20)21-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate?
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate has a molecular weight of 350.28 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 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-phenylpropan-2-yl) propane-1-sulfonate is sourced from PubChem (CID 23206164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).