(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate

C10H10F4O3S — CID 129139463

IUPAC(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1c(F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F4O3S/c1-6(2)9-7(11)4-3-5-8(9)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyQEJKAJQAVPVFEF-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.18
Rot. Bonds3

About (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate

(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 129139463) has the molecular formula C10H10F4O3S and a molecular weight of 286.25 g/mol. Its IUPAC name is (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID129139463
Molecular FormulaC10H10F4O3S
Molecular Weight286.25 g/mol
Exact Mass286.03
IUPAC Name(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1c(F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F4O3S/c1-6(2)9-7(11)4-3-5-8(9)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyQEJKAJQAVPVFEF-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate (CID 129139463) is (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate is CC(C)c1c(F)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is QEJKAJQAVPVFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O3S/c1-6(2)9-7(11)4-3-5-8(9)17-18(15,16)10(12,13)14/h3-6H,1-2H3.
What are the key properties of (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate?
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 286.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 129139463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).