(4-methylphenyl) trifluoromethanesulfonate;thiolane

C12H15F3O3S2 — CID 162622940

IUPAC(4-methylphenyl) trifluoromethanesulfonate;thiolane
SMILESC1CCSC1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S.C4H8S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11;1-2-4-5-3-1/h2-5H,1H3;1-4H2
InChIKeyVKXARBGNPPDYSD-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.74
Rot. Bonds2

About (4-methylphenyl) trifluoromethanesulfonate;thiolane

(4-methylphenyl) trifluoromethanesulfonate;thiolane (PubChem CID 162622940) has the molecular formula C12H15F3O3S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is (4-methylphenyl) trifluoromethanesulfonate;thiolane.

Molecular Properties

Compound Name(4-methylphenyl) trifluoromethanesulfonate;thiolane
PubChem CID162622940
Molecular FormulaC12H15F3O3S2
Molecular Weight328.38 g/mol
Exact Mass328.04
IUPAC Name(4-methylphenyl) trifluoromethanesulfonate;thiolane
SMILESC1CCSC1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S.C4H8S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11;1-2-4-5-3-1/h2-5H,1H3;1-4H2
InChIKeyVKXARBGNPPDYSD-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
CID 58151668
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
CID 87680463

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) trifluoromethanesulfonate;thiolane?
The IUPAC name of (4-methylphenyl) trifluoromethanesulfonate;thiolane (CID 162622940) is (4-methylphenyl) trifluoromethanesulfonate;thiolane.
What is the SMILES notation for (4-methylphenyl) trifluoromethanesulfonate;thiolane?
The canonical SMILES for (4-methylphenyl) trifluoromethanesulfonate;thiolane is C1CCSC1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) trifluoromethanesulfonate;thiolane?
The InChIKey is VKXARBGNPPDYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S.C4H8S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11;1-2-4-5-3-1/h2-5H,1H3;1-4H2.
What are the key properties of (4-methylphenyl) trifluoromethanesulfonate;thiolane?
(4-methylphenyl) trifluoromethanesulfonate;thiolane has a molecular weight of 328.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) trifluoromethanesulfonate;thiolane is sourced from PubChem (CID 162622940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).