3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid

C43H32F3N2O4S3+ — CID 58788166

About 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid

3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid (PubChem CID 58788166) has the molecular formula C43H32F3N2O4S3+ and a molecular weight of 793.93 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid
• PubChem CID: 58788166
• Molecular Formula: C43H32F3N2O4S3+
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.15
• IUPAC Name: 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid
• SMILES: CN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)cc(F)c4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
• InChI: InChI=1S/C43H31F3N2O4S3/c1-42(2)36-20-11-7-9-13-32(20)53-39(36)22-15-24-30(18-28(22)47(42)5)52-31-19-29-23(40-37(43(3,4)48(29)6)21-12-8-10-14-33(21)54-40)16-25(31)34(24)35-38(46)26(44)17-27(45)41(35)55(49,50)51/h7-19H,1-6H3/p+1
• InChIKey: NLOAFSPDMATVSN-UHFFFAOYSA-O
• XLogP: 12.33
• TPSA: 72.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid?

The IUPAC name of 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid (CID 58788166) is 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid.

What is the SMILES notation for 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid?

The canonical SMILES for 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid is CN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)cc(F)c4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C.

What is the InChIKey of 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid?

The InChIKey is NLOAFSPDMATVSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H31F3N2O4S3/c1-42(2)36-20-11-7-9-13-32(20)53-39(36)22-15-24-30(18-28(22)47(42)5)52-31-19-29-23(40-37(43(3,4)48(29)6)21-12-8-10-14-33(21)54-40)16-25(31)34(24)35-38(46)26(44)17-27(45)41(35)55(49,50)51/h7-19H,1-6H3/p+1.

What are the key properties of 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid?

3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid has a molecular weight of 793.93 g/mol, XLogP of 12.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trifluoro-2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)benzenesulfonic acid is sourced from PubChem (CID 58788166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).