(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate

C7H11F3O5S2 — CID 102621211

IUPAC(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)C1CCCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O5S2/c1-16(11,12)6-4-2-3-5(6)15-17(13,14)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyJKIHHVZHGXKXKI-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.82
Rot. Bonds3

About (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate

(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate (PubChem CID 102621211) has the molecular formula C7H11F3O5S2 and a molecular weight of 296.29 g/mol. Its IUPAC name is (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
PubChem CID102621211
Molecular FormulaC7H11F3O5S2
Molecular Weight296.29 g/mol
Exact Mass296.00
IUPAC Name(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)C1CCCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O5S2/c1-16(11,12)6-4-2-3-5(6)15-17(13,14)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyJKIHHVZHGXKXKI-UHFFFAOYSA-N
XLogP0.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate (CID 102621211) is (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate is CS(=O)(=O)C1CCCC1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate?
The InChIKey is JKIHHVZHGXKXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S2/c1-16(11,12)6-4-2-3-5(6)15-17(13,14)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate?
(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate has a molecular weight of 296.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylcyclopentyl) trifluoromethanesulfonate is sourced from PubChem (CID 102621211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).