[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate

C15H14F3NO4S — CID 18007929

IUPAC[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H14F3NO4S/c1-10(20)19-8-7-12-4-2-3-11-5-6-13(9-14(11)12)23-24(21,22)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)
InChIKeyAJWBZWPAJIRAQI-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.75
Rot. Bonds5

About [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate

[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18007929) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18007929
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H14F3NO4S/c1-10(20)19-8-7-12-4-2-3-11-5-6-13(9-14(11)12)23-24(21,22)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)
InChIKeyAJWBZWPAJIRAQI-UHFFFAOYSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.75
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)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate (CID 18007929) is [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate is CC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is AJWBZWPAJIRAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c1-10(20)19-8-7-12-4-2-3-11-5-6-13(9-14(11)12)23-24(21,22)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20).
What are the key properties of [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate?
[8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 361.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-acetamidoethyl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18007929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).