5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione

C18H6F6O6S — CID 88865794

IUPAC5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(S(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C18H6F6O6S/c19-17(20,21)31(18(22,23)24,7-1-3-9-11(5-7)15(27)29-13(9)25)8-2-4-10-12(6-8)16(28)30-14(10)26/h1-6H
InChIKeyXLNMKJODRRADLX-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.57
Rot. Bonds2

About 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione

5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione (PubChem CID 88865794) has the molecular formula C18H6F6O6S and a molecular weight of 464.30 g/mol. Its IUPAC name is 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione
PubChem CID88865794
Molecular FormulaC18H6F6O6S
Molecular Weight464.30 g/mol
Exact Mass463.98
IUPAC Name5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(S(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C18H6F6O6S/c19-17(20,21)31(18(22,23)24,7-1-3-9-11(5-7)15(27)29-13(9)25)8-2-4-10-12(6-8)16(28)30-14(10)26/h1-6H
InChIKeyXLNMKJODRRADLX-UHFFFAOYSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione (CID 88865794) is 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(S(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione?
The InChIKey is XLNMKJODRRADLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6O6S/c19-17(20,21)31(18(22,23)24,7-1-3-9-11(5-7)15(27)29-13(9)25)8-2-4-10-12(6-8)16(28)30-14(10)26/h1-6H.
What are the key properties of 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione?
5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione has a molecular weight of 464.30 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-2-benzofuran-5-yl)-bis(trifluoromethyl)-λ4-sulfanyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 88865794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).