[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C21H9F9N4O5S2 — CID 58266705

IUPAC[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H9F9N4O5S2/c22-18(23,20(26,27)28)19(24,25)21(29,30)41(37,38)39-16-13(9-31)33-10-14-15(16)12-7-4-8-32-17(12)34(14)40(35,36)11-5-2-1-3-6-11/h1-8,10H
InChIKeySSVGWMMPDIKVBV-UHFFFAOYSA-N
MW632.44 g/mol
LogP4.83
Rot. Bonds7

About [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 58266705) has the molecular formula C21H9F9N4O5S2 and a molecular weight of 632.44 g/mol. Its IUPAC name is [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID58266705
Molecular FormulaC21H9F9N4O5S2
Molecular Weight632.44 g/mol
Exact Mass631.99
IUPAC Name[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H9F9N4O5S2/c22-18(23,20(26,27)28)19(24,25)21(29,30)41(37,38)39-16-13(9-31)33-10-14-15(16)12-7-4-8-32-17(12)34(14)40(35,36)11-5-2-1-3-6-11/h1-8,10H
InChIKeySSVGWMMPDIKVBV-UHFFFAOYSA-N
XLogP4.83
TPSA132.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 58266705) is [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is N#Cc1ncc2c(c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SSVGWMMPDIKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F9N4O5S2/c22-18(23,20(26,27)28)19(24,25)21(29,30)41(37,38)39-16-13(9-31)33-10-14-15(16)12-7-4-8-32-17(12)34(14)40(35,36)11-5-2-1-3-6-11/h1-8,10H.
What are the key properties of [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 632.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 58266705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).