(naphthalene-1-carbonylamino) trifluoromethanesulfonate

C12H8F3NO4S — CID 87389546

IUPAC(naphthalene-1-carbonylamino) trifluoromethanesulfonate
SMILESO=C(NOS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-16-11(17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,16,17)
InChIKeyGWPAHEGMKUZLET-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.35
Rot. Bonds3

About (naphthalene-1-carbonylamino) trifluoromethanesulfonate

(naphthalene-1-carbonylamino) trifluoromethanesulfonate (PubChem CID 87389546) has the molecular formula C12H8F3NO4S and a molecular weight of 319.26 g/mol. Its IUPAC name is (naphthalene-1-carbonylamino) trifluoromethanesulfonate.

Molecular Properties

Compound Name(naphthalene-1-carbonylamino) trifluoromethanesulfonate
PubChem CID87389546
Molecular FormulaC12H8F3NO4S
Molecular Weight319.26 g/mol
Exact Mass319.01
IUPAC Name(naphthalene-1-carbonylamino) trifluoromethanesulfonate
SMILESO=C(NOS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-16-11(17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,16,17)
InChIKeyGWPAHEGMKUZLET-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enoxynaphthalene-1-carboxamide
CID 71365701
N-(2-sulfamoylethyl)naphthalene-1-carboxamide
CID 61067529
N-(2,2-difluoro-3-hydroxypropyl)naphthalene-1-carboxamide
CID 104858075
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]naphthalene-1-carboxamide
CID 95367365
methyl 2-(naphthalene-1-carbonylamino)acetate
CID 19789843
N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 1278699
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147
N-(2-amino-2-oxoethyl)naphthalene-1-carboxamide
CID 4059241
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
N-(2-iodophenyl)naphthalene-1-carboxamide
CID 11660752

Frequently Asked Questions

What is the IUPAC name of (naphthalene-1-carbonylamino) trifluoromethanesulfonate?
The IUPAC name of (naphthalene-1-carbonylamino) trifluoromethanesulfonate (CID 87389546) is (naphthalene-1-carbonylamino) trifluoromethanesulfonate.
What is the SMILES notation for (naphthalene-1-carbonylamino) trifluoromethanesulfonate?
The canonical SMILES for (naphthalene-1-carbonylamino) trifluoromethanesulfonate is O=C(NOS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of (naphthalene-1-carbonylamino) trifluoromethanesulfonate?
The InChIKey is GWPAHEGMKUZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-16-11(17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,16,17).
What are the key properties of (naphthalene-1-carbonylamino) trifluoromethanesulfonate?
(naphthalene-1-carbonylamino) trifluoromethanesulfonate has a molecular weight of 319.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (naphthalene-1-carbonylamino) trifluoromethanesulfonate is sourced from PubChem (CID 87389546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).