(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate

C10H5F9O3S — CID 10872500

IUPAC(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F9O3S/c11-8(12,13)7(9(14,15)16,6-4-2-1-3-5-6)22-23(20,21)10(17,18)19/h1-5H
InChIKeyWKJIVKJMLCJUFZ-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.87
Rot. Bonds3

About (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate

(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate (PubChem CID 10872500) has the molecular formula C10H5F9O3S and a molecular weight of 376.20 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate
PubChem CID10872500
Molecular FormulaC10H5F9O3S
Molecular Weight376.20 g/mol
Exact Mass375.98
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F9O3S/c11-8(12,13)7(9(14,15)16,6-4-2-1-3-5-6)22-23(20,21)10(17,18)19/h1-5H
InChIKeyWKJIVKJMLCJUFZ-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alpha,alpha-Bis(trifluoromethyl)benzyl alcohol
CID 69748
1,4-Bis(2-hydroxyhexafluoroisopropyl)benzene
CID 631065
[(Z)-1,2-diphenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
CID 13270837
1,1,1,3,3,3-Hexafluoro-2-(4-fluorophenyl)-2-propanol
CID 520085
2-(Trifluoromethyl)phenyl trifluoromethanesulfonate
CID 10827607
Methanesulfonic acid, trifluoro-, 3,4-dihydro-1-naphthalenyl ester
CID 10967830
Methanesulfonic acid, trifluoro-, 1-phenylethenyl ester
CID 11196068
3,3,4,4,4-Pentafluoro-2-phenylbutan-2-ol
CID 13495697
alpha,alpha-Bis(pentafluoroethyl)benzyl alcohol
CID 13790053
2-Phenylpentafluoropropene oxide
CID 14874563
1H-Inden-2-yl trifluoromethanesulfonate
CID 15491810
Alpha,alpha-bis(difluoromethyl)benzyl alcohol
CID 238420

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate (CID 10872500) is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate is O=S(=O)(OC(c1ccccc1)(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-phenylpropan-2-yl) trifluoromethanesulfonate?
The InChIKey is WKJIVKJMLCJUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9O3S/c11-8(12,13)7(9(14,15)16,6-4-2-1-3-5-6)22-23(20,21)10(17,18)19/h1-5H.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate?
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trifluoromethanesulfonate has a molecular weight of 376.20 g/mol, XLogP of 3.87, 3 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) trifluoromethanesulfonate is sourced from PubChem (CID 10872500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).