(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate

C19H14F3NO5S3 — CID 101450417

IUPAC(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2sc3cc4c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c4cc3sc2c1
InChIInChI=1S/C19H14F3NO5S3/c1-18(2,3)9-4-5-12-13(6-9)30-15-8-11-10(7-14(15)29-12)16(24)23(17(11)25)28-31(26,27)19(20,21)22/h4-8H,1-3H3
InChIKeyFJBCEBUFEBQOOP-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.37
Rot. Bonds2

About (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate

(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate (PubChem CID 101450417) has the molecular formula C19H14F3NO5S3 and a molecular weight of 489.52 g/mol. Its IUPAC name is (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate
PubChem CID101450417
Molecular FormulaC19H14F3NO5S3
Molecular Weight489.52 g/mol
Exact Mass489.00
IUPAC Name(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2sc3cc4c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c4cc3sc2c1
InChIInChI=1S/C19H14F3NO5S3/c1-18(2,3)9-4-5-12-13(6-9)30-15-8-11-10(7-14(15)29-12)16(24)23(17(11)25)28-31(26,27)19(20,21)22/h4-8H,1-3H3
InChIKeyFJBCEBUFEBQOOP-UHFFFAOYSA-N
XLogP4.37
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate (CID 101450417) is (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate is CC(C)(C)c1ccc2sc3cc4c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c4cc3sc2c1.
What is the InChIKey of (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is FJBCEBUFEBQOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S3/c1-18(2,3)9-4-5-12-13(6-9)30-15-8-11-10(7-14(15)29-12)16(24)23(17(11)25)28-31(26,27)19(20,21)22/h4-8H,1-3H3.
What are the key properties of (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate?
(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 489.52 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101450417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).