[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate

C21H18F3NO4S — CID 22133242

IUPAC[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1cc(-c2ccccc2)cc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C21H18F3NO4S/c1-14(26)25-10-9-17-12-18(15-5-3-2-4-6-15)11-16-7-8-19(13-20(16)17)29-30(27,28)21(22,23)24/h2-8,11-13H,9-10H2,1H3,(H,25,26)
InChIKeyDEHOLTIQZFSUFC-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.41
Rot. Bonds6

About [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate

[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 22133242) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID22133242
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1cc(-c2ccccc2)cc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C21H18F3NO4S/c1-14(26)25-10-9-17-12-18(15-5-3-2-4-6-15)11-16-7-8-19(13-20(16)17)29-30(27,28)21(22,23)24/h2-8,11-13H,9-10H2,1H3,(H,25,26)
InChIKeyDEHOLTIQZFSUFC-UHFFFAOYSA-N
XLogP4.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate (CID 22133242) is [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate is CC(=O)NCCc1cc(-c2ccccc2)cc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is DEHOLTIQZFSUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-14(26)25-10-9-17-12-18(15-5-3-2-4-6-15)11-16-7-8-19(13-20(16)17)29-30(27,28)21(22,23)24/h2-8,11-13H,9-10H2,1H3,(H,25,26).
What are the key properties of [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate?
[8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 437.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-acetamidoethyl)-6-phenylnaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22133242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).