[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate

C20H14F3NO5S — CID 102009371

IUPAC[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate
SMILESC[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C20H14F3NO5S/c1-11(10-29-30(27,28)20(21,22)23)24-18(25)16-8-14-6-12-4-2-3-5-13(12)7-15(14)9-17(16)19(24)26/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyDIICGNQPGBFRDZ-LLVKDONJSA-N
MW437.40 g/mol
LogP3.84
Rot. Bonds4

About [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate

[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate (PubChem CID 102009371) has the molecular formula C20H14F3NO5S and a molecular weight of 437.40 g/mol. Its IUPAC name is [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate
PubChem CID102009371
Molecular FormulaC20H14F3NO5S
Molecular Weight437.40 g/mol
Exact Mass437.05
IUPAC Name[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate
SMILESC[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C20H14F3NO5S/c1-11(10-29-30(27,28)20(21,22)23)24-18(25)16-8-14-6-12-4-2-3-5-13(12)7-15(14)9-17(16)19(24)26/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyDIICGNQPGBFRDZ-LLVKDONJSA-N
XLogP3.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
CID 14963590
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
[(2S)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] (4R)-4-methylnonanoate
CID 102096182
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
2-[(2S)-2-hydroxypropyl]naphtho[2,3-f]isoindole-1,3-dione
CID 102159608
(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
CID 11981974
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2-methylpropyl trifluoromethanesulfonate
CID 639197
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate
CID 163258938
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate (CID 102009371) is [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate is C[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O.
What is the InChIKey of [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate?
The InChIKey is DIICGNQPGBFRDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H14F3NO5S/c1-11(10-29-30(27,28)20(21,22)23)24-18(25)16-8-14-6-12-4-2-3-5-13(12)7-15(14)9-17(16)19(24)26/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate?
[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate has a molecular weight of 437.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 102009371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).