[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

C14H14ClF3O3S — CID 135076939

IUPAC[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1(Cc2ccc(Cl)cc2)CCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14ClF3O3S/c1-13(9-10-4-6-11(15)7-5-10)8-2-3-12(13)21-22(19,20)14(16,17)18/h3-7H,2,8-9H2,1H3
InChIKeyFTTZUBHIIZFMBV-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.43
Rot. Bonds4

About [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 135076939) has the molecular formula C14H14ClF3O3S and a molecular weight of 354.78 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID135076939
Molecular FormulaC14H14ClF3O3S
Molecular Weight354.78 g/mol
Exact Mass354.03
IUPAC Name[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1(Cc2ccc(Cl)cc2)CCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14ClF3O3S/c1-13(9-10-4-6-11(15)7-5-10)8-2-3-12(13)21-22(19,20)14(16,17)18/h3-7H,2,8-9H2,1H3
InChIKeyFTTZUBHIIZFMBV-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.43
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 [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (CID 135076939) is [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is CC1(Cc2ccc(Cl)cc2)CCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is FTTZUBHIIZFMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O3S/c1-13(9-10-4-6-11(15)7-5-10)8-2-3-12(13)21-22(19,20)14(16,17)18/h3-7H,2,8-9H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
[5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 354.78 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).