(2,6-ditert-butylphenyl) trifluoromethanesulfonate

C15H21F3O3S — CID 87391356

IUPAC(2,6-ditert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)21-22(19,20)15(16,17)18/h7-9H,1-6H3
InChIKeyMMGBYKUVAKLVLM-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.51
Rot. Bonds2

About (2,6-ditert-butylphenyl) trifluoromethanesulfonate

(2,6-ditert-butylphenyl) trifluoromethanesulfonate (PubChem CID 87391356) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2,6-ditert-butylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-ditert-butylphenyl) trifluoromethanesulfonate
PubChem CID87391356
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(2,6-ditert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)21-22(19,20)15(16,17)18/h7-9H,1-6H3
InChIKeyMMGBYKUVAKLVLM-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.51
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

(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(4-tert-butyl-2,3-diphenylphenyl) trifluoromethanesulfonate
CID 23431550
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
CID 174696062
[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate
CID 22572340
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,6-ditert-butylphenyl) trifluoromethanesulfonate (CID 87391356) is (2,6-ditert-butylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-ditert-butylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-ditert-butylphenyl) trifluoromethanesulfonate is CC(C)(C)c1cccc(C(C)(C)C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,6-ditert-butylphenyl) trifluoromethanesulfonate?
The InChIKey is MMGBYKUVAKLVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)21-22(19,20)15(16,17)18/h7-9H,1-6H3.
What are the key properties of (2,6-ditert-butylphenyl) trifluoromethanesulfonate?
(2,6-ditert-butylphenyl) trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 87391356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).