3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid

C27H17F3O3S — CID 86682766

IUPAC3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc2c(c1)-c1cccc3c(-c4ccc5ccccc5c4)ccc-2c13
InChIInChI=1S/C26H16.CHF3O3S/c1-2-7-18-16-19(13-12-17(18)6-1)20-14-15-25-22-9-4-3-8-21(22)24-11-5-10-23(20)26(24)25;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7)
InChIKeyIGVJQMVGYIAALW-UHFFFAOYSA-N
MW478.49 g/mol
LogP7.70
Rot. Bonds1

About 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid

3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid (PubChem CID 86682766) has the molecular formula C27H17F3O3S and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid
PubChem CID86682766
Molecular FormulaC27H17F3O3S
Molecular Weight478.49 g/mol
Exact Mass478.09
IUPAC Name3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc2c(c1)-c1cccc3c(-c4ccc5ccccc5c4)ccc-2c13
InChIInChI=1S/C26H16.CHF3O3S/c1-2-7-18-16-19(13-12-17(18)6-1)20-14-15-25-22-9-4-3-8-21(22)24-11-5-10-23(20)26(24)25;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7)
InChIKeyIGVJQMVGYIAALW-UHFFFAOYSA-N
XLogP7.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid?
The IUPAC name of 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid (CID 86682766) is 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid?
The canonical SMILES for 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)-c1cccc3c(-c4ccc5ccccc5c4)ccc-2c13.
What is the InChIKey of 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid?
The InChIKey is IGVJQMVGYIAALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16.CHF3O3S/c1-2-7-18-16-19(13-12-17(18)6-1)20-14-15-25-22-9-4-3-8-21(22)24-11-5-10-23(20)26(24)25;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7).
What are the key properties of 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid?
3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid has a molecular weight of 478.49 g/mol, XLogP of 7.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylfluoranthene;trifluoromethanesulfonic acid is sourced from PubChem (CID 86682766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).