[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate

C16H16F3NO5S — CID 22243220

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C16H16F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21)
InChIKeyFRLFAXHKPFDLFP-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.42
Rot. Bonds3

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 22243220) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID22243220
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C16H16F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21)
InChIKeyFRLFAXHKPFDLFP-UHFFFAOYSA-N
XLogP4.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
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 [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate (CID 22243220) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)Nc1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FRLFAXHKPFDLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 391.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22243220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).