(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate

C19H13F3O5S — CID 86663832

IUPAC(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C(=O)c2c1oc1ccccc21
InChIInChI=1S/C19H13F3O5S/c1-18(2)13-9-10(27-28(24,25)19(20,21)22)7-8-11(13)16(23)15-12-5-3-4-6-14(12)26-17(15)18/h3-9H,1-2H3
InChIKeyHGEXCNWJCMHZJH-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.53
Rot. Bonds2

About (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate

(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate (PubChem CID 86663832) has the molecular formula C19H13F3O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate
PubChem CID86663832
Molecular FormulaC19H13F3O5S
Molecular Weight410.37 g/mol
Exact Mass410.04
IUPAC Name(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C(=O)c2c1oc1ccccc21
InChIInChI=1S/C19H13F3O5S/c1-18(2)13-9-10(27-28(24,25)19(20,21)22)7-8-11(13)16(23)15-12-5-3-4-6-14(12)26-17(15)18/h3-9H,1-2H3
InChIKeyHGEXCNWJCMHZJH-UHFFFAOYSA-N
XLogP4.53
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxy-N,N-diethylacetamide
CID 66834686
4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid
CID 140676091
8-methoxy-6,6-dimethyl-3-(trifluoromethyl)naphtho[3,2-b][1]benzofuran-11-one
CID 163857285
8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835005
2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxy-N-[2-(2-hydroxyethylamino)ethyl]acetamide
CID 167193500
8-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66834956
6,6-dimethyl-8-(4-methylpiperazin-1-yl)sulfonylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835125
6,6-dimethyl-8-(4-methylpiperazin-1-yl)sulfanylnaphtho[3,2-b][1]benzofuran-11-one
CID 139565104
8-[2-(diethylamino)ethoxy]-6,6-dimethyl-3-(trifluoromethyl)naphtho[3,2-b][1]benzofuran-11-one
CID 54587775
2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide
CID 121231527
3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
CID 70194668
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate?
The IUPAC name of (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate (CID 86663832) is (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate is CC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C(=O)c2c1oc1ccccc21.
What is the InChIKey of (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate?
The InChIKey is HGEXCNWJCMHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O5S/c1-18(2)13-9-10(27-28(24,25)19(20,21)22)7-8-11(13)16(23)15-12-5-3-4-6-14(12)26-17(15)18/h3-9H,1-2H3.
What are the key properties of (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate?
(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate has a molecular weight of 410.37 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86663832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).