[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate

C28H15F3N2O3S2 — CID 156501476

IUPAC[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cn3c4ccccc4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C28H15F3N2O3S2/c29-28(30,31)38(34,35)36-19-11-9-16(10-12-19)21-15-33-23-8-4-3-7-22(23)32-27(33)26-25(21)20-13-17-5-1-2-6-18(17)14-24(20)37-26/h1-15H
InChIKeyWAJGNBOHFLKQEX-UHFFFAOYSA-N
MW548.57 g/mol
LogP7.90
Rot. Bonds3

About [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate

[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501476) has the molecular formula C28H15F3N2O3S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501476
Molecular FormulaC28H15F3N2O3S2
Molecular Weight548.57 g/mol
Exact Mass548.05
IUPAC Name[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cn3c4ccccc4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C28H15F3N2O3S2/c29-28(30,31)38(34,35)36-19-11-9-16(10-12-19)21-15-33-23-8-4-3-7-22(23)32-27(33)26-25(21)20-13-17-5-1-2-6-18(17)14-24(20)37-26/h1-15H
InChIKeyWAJGNBOHFLKQEX-UHFFFAOYSA-N
XLogP7.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate (CID 156501476) is [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cn3c4ccccc4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F.
What is the InChIKey of [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is WAJGNBOHFLKQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F3N2O3S2/c29-28(30,31)38(34,35)36-19-11-9-16(10-12-19)21-15-33-23-8-4-3-7-22(23)32-27(33)26-25(21)20-13-17-5-1-2-6-18(17)14-24(20)37-26/h1-15H.
What are the key properties of [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate?
[4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 548.57 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaen-12-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).