[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate

C22H23F3O4S — CID 135076021

IUPAC[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C[C@](C)(CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)CC1
InChIInChI=1S/C22H23F3O4S/c1-14(2)16-10-11-21(3,12-16)13-18(26)20-17-7-5-4-6-15(17)8-9-19(20)29-30(27,28)22(23,24)25/h4-9,12,14H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyMQBHDQIDWHFWIM-OAQYLSRUSA-N
MW440.48 g/mol
LogP6.02
Rot. Bonds6

About [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 135076021) has the molecular formula C22H23F3O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID135076021
Molecular FormulaC22H23F3O4S
Molecular Weight440.48 g/mol
Exact Mass440.13
IUPAC Name[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C[C@](C)(CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)CC1
InChIInChI=1S/C22H23F3O4S/c1-14(2)16-10-11-21(3,12-16)13-18(26)20-17-7-5-4-6-15(17)8-9-19(20)29-30(27,28)22(23,24)25/h4-9,12,14H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyMQBHDQIDWHFWIM-OAQYLSRUSA-N
XLogP6.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
2,2,2-Trifluoro-1-(2-hydroxynaphthalen-1-yl)ethan-1-one
CID 21632638
Anthraquinone triflate
CID 14493642
Trifluoromethanesulfonate 6-methyl-5-oxo-5,6,7,8-tetrahydro-naphthalene-2-ylester
CID 23158226
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
CID 138963309
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 52912901
[2-[4-(4-Tert-butylphenyl)benzoyl]phenyl] trifluoromethanesulfonate
CID 101549197
[4-Acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate
CID 102424278
[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 134884670
[2-methyl-6-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 134884886

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 135076021) is [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate is CC(C)C1=C[C@](C)(CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)CC1.
What is the InChIKey of [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is MQBHDQIDWHFWIM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23F3O4S/c1-14(2)16-10-11-21(3,12-16)13-18(26)20-17-7-5-4-6-15(17)8-9-19(20)29-30(27,28)22(23,24)25/h4-9,12,14H,10-11,13H2,1-3H3/t21-/m1/s1.
What are the key properties of [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 440.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).