[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

C17H10F3N3O3S2 — CID 143159718

IUPAC[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
SMILESCc1ccc(-n2cnc3c(sc4nccc(OS(=O)C(F)(F)F)c43)c2=O)cc1
InChIInChI=1S/C17H10F3N3O3S2/c1-9-2-4-10(5-3-9)23-8-22-13-12-11(26-28(25)17(18,19)20)6-7-21-15(12)27-14(13)16(23)24/h2-8H,1H3
InChIKeyROHNIWLPQVZOSD-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.87
Rot. Bonds3

About [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

[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 (PubChem CID 143159718) has the molecular formula C17H10F3N3O3S2 and a molecular weight of 425.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143159718
Molecular FormulaC17H10F3N3O3S2
Molecular Weight425.41 g/mol
Exact Mass425.01
IUPAC Name[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
SMILESCc1ccc(-n2cnc3c(sc4nccc(OS(=O)C(F)(F)F)c43)c2=O)cc1
InChIInChI=1S/C17H10F3N3O3S2/c1-9-2-4-10(5-3-9)23-8-22-13-12-11(26-28(25)17(18,19)20)6-7-21-15(12)27-14(13)16(23)24/h2-8H,1H3
InChIKeyROHNIWLPQVZOSD-UHFFFAOYSA-N
XLogP3.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(-n2cnc3c(sc4nccc(OS(=O)C(F)(F)F)c43)c2=O)cc1.
What is the InChIKey of [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?
The InChIKey is ROHNIWLPQVZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3S2/c1-9-2-4-10(5-3-9)23-8-22-13-12-11(26-28(25)17(18,19)20)6-7-21-15(12)27-14(13)16(23)24/h2-8H,1H3.
What are the key properties of [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?
[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 has a molecular weight of 425.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143159718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).