[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate

C13H12F3NO5S — CID 10020821

IUPAC[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
SMILESCC[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12F3NO5S/c1-2-8(7-22-23(20,21)13(14,15)16)17-11(18)9-5-3-4-6-10(9)12(17)19/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyZPQRHQUQJDHINA-MRVPVSSYSA-N
MW351.30 g/mol
LogP1.93
Rot. Bonds5

About [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate

[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate (PubChem CID 10020821) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
PubChem CID10020821
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
SMILESCC[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12F3NO5S/c1-2-8(7-22-23(20,21)13(14,15)16)17-11(18)9-5-3-4-6-10(9)12(17)19/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyZPQRHQUQJDHINA-MRVPVSSYSA-N
XLogP1.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate
CID 102009371
[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate
CID 24761681
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
CID 175863865
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate (CID 10020821) is [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate is CC[C@H](COS(=O)(=O)C(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate?
The InChIKey is ZPQRHQUQJDHINA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-2-8(7-22-23(20,21)13(14,15)16)17-11(18)9-5-3-4-6-10(9)12(17)19/h3-6,8H,2,7H2,1H3/t8-/m1/s1.
What are the key properties of [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate?
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate has a molecular weight of 351.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate is sourced from PubChem (CID 10020821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).