[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate

C17H8ClF3N2O4S2 — CID 58837075

IUPAC[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
SMILESO=c1c2sc3nccc(OS(=O)(=O)C(F)(F)F)c3c2ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H8ClF3N2O4S2/c18-9-1-3-10(4-2-9)23-8-6-11-13-12(27-29(25,26)17(19,20)21)5-7-22-15(13)28-14(11)16(23)24/h1-8H
InChIKeyVWVFTIRUALENEL-UHFFFAOYSA-N
MW460.84 g/mol
LogP4.48
Rot. Bonds3

About [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate

[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate (PubChem CID 58837075) has the molecular formula C17H8ClF3N2O4S2 and a molecular weight of 460.84 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
PubChem CID58837075
Molecular FormulaC17H8ClF3N2O4S2
Molecular Weight460.84 g/mol
Exact Mass459.96
IUPAC Name[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
SMILESO=c1c2sc3nccc(OS(=O)(=O)C(F)(F)F)c3c2ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H8ClF3N2O4S2/c18-9-1-3-10(4-2-9)23-8-6-11-13-12(27-29(25,26)17(19,20)21)5-7-22-15(13)28-14(11)16(23)24/h1-8H
InChIKeyVWVFTIRUALENEL-UHFFFAOYSA-N
XLogP4.48
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
CID 58837088
5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 58837085
[5-(4-methylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfinate
CID 143159718
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate
CID 142798954
1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate
CID 158754838
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
CID 143908366
[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate
CID 153455557
(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
CID 118223516

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate (CID 58837075) is [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate is O=c1c2sc3nccc(OS(=O)(=O)C(F)(F)F)c3c2ccn1-c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The InChIKey is VWVFTIRUALENEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N2O4S2/c18-9-1-3-10(4-2-9)23-8-6-11-13-12(27-29(25,26)17(19,20)21)5-7-22-15(13)28-14(11)16(23)24/h1-8H.
What are the key properties of [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate has a molecular weight of 460.84 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).