(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate

C11H13F3O3S — CID 87373674

IUPAC(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESCC(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-10(2,8-9-6-4-3-5-7-9)17-18(15,16)11(12,13)14/h3-7H,8H2,1-2H3
InChIKeyLLYOOBOIPHCIHK-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.87
Rot. Bonds4

About (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate

(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate (PubChem CID 87373674) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
PubChem CID87373674
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESCC(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-10(2,8-9-6-4-3-5-7-9)17-18(15,16)11(12,13)14/h3-7H,8H2,1-2H3
InChIKeyLLYOOBOIPHCIHK-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.87
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

(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
(2-benzyl-1,3-diphenylpropan-2-yl)silyl trifluoromethanesulfonate
CID 123161149
(2-methoxy-2-methylpropyl)benzene
CID 3842751
(2-fluoro-2-methylpropyl)benzene
CID 14343442
(2-methyl-1-phenylpropan-2-yl)oxy-(trifluoromethyl)silane
CID 174855658
[2-(1,1-difluoro-2-phenylethyl)sulfonyl-2,2-difluoroethyl]benzene
CID 141041544
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746
2-amino-1-phenylpropan-2-ol;sulfuric acid
CID 69452092
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
CID 10448088
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2S)-2-[(2S)-2-amino-1-phenylpropan-2-yl]sulfonyl-1-phenylpropan-2-amine
CID 70047843

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate (CID 87373674) is (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate is CC(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate?
The InChIKey is LLYOOBOIPHCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-10(2,8-9-6-4-3-5-7-9)17-18(15,16)11(12,13)14/h3-7H,8H2,1-2H3.
What are the key properties of (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate?
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87373674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).