(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate

C21H13ClF3NO4S — CID 149211222

IUPAC(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
SMILESCC1(C)C2=C(C(=O)c3cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C21H13ClF3NO4S/c1-20(2)14-8-17(30-31(28,29)21(23,24)25)16(22)7-13(14)19(27)18-12-4-3-10(9-26)5-11(12)6-15(18)20/h3-5,7-8H,6H2,1-2H3
InChIKeyXGPUTPAXUIGXDP-UHFFFAOYSA-N
MW467.85 g/mol
LogP4.92
Rot. Bonds2

About (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate

(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate (PubChem CID 149211222) has the molecular formula C21H13ClF3NO4S and a molecular weight of 467.85 g/mol. Its IUPAC name is (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
PubChem CID149211222
Molecular FormulaC21H13ClF3NO4S
Molecular Weight467.85 g/mol
Exact Mass467.02
IUPAC Name(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
SMILESCC1(C)C2=C(C(=O)c3cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C21H13ClF3NO4S/c1-20(2)14-8-17(30-31(28,29)21(23,24)25)16(22)7-13(14)19(27)18-12-4-3-10(9-26)5-11(12)6-15(18)20/h3-5,7-8H,6H2,1-2H3
InChIKeyXGPUTPAXUIGXDP-UHFFFAOYSA-N
XLogP4.92
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.85
LogP ≤ 54.92
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 (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
CID 167657843
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate?
The IUPAC name of (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate (CID 149211222) is (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate is CC1(C)C2=C(C(=O)c3cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc31)c1ccc(C#N)cc1C2.
What is the InChIKey of (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate?
The InChIKey is XGPUTPAXUIGXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO4S/c1-20(2)14-8-17(30-31(28,29)21(23,24)25)16(22)7-13(14)19(27)18-12-4-3-10(9-26)5-11(12)6-15(18)20/h3-5,7-8H,6H2,1-2H3.
What are the key properties of (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate?
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate has a molecular weight of 467.85 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 149211222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).