1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide

C54H38B2F12N4O8S4 — CID 139113626

About 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide

1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide (PubChem CID 139113626) has the molecular formula C54H38B2F12N4O8S4 and a molecular weight of 1248.79 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide
• PubChem CID: 139113626
• Molecular Formula: C54H38B2F12N4O8S4
• Molecular Weight: 1248.79 g/mol
• Exact Mass: 1248.16
• IUPAC Name: 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide
• SMILES: O=S(=O)(N=[S@@](=O)(O[B@-]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)c2cccc[n+]21)C(F)(F)F)C(F)(F)F.O=S(=O)(N=[S@](=O)(O[B@@-]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)c2cccc[n+]21)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C27H19BF6N2O4S2/c2*29-26(30,31)41(37,38)35-42(39,27(32,33)34)40-28(22-16-8-3-9-17-22)25(21-14-6-2-7-15-21)24(20-12-4-1-5-13-20)23-18-10-11-19-36(23)28/h2*1-19H/t2*28-,42+/m10/s1
• InChIKey: QPOGXPWFOJEBSS-KQEYVOEESA-N
• XLogP: 10.90
• TPSA: 153.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.79
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide (CID 139113626) is 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide is O=S(=O)(N=[S@@](=O)(O[B@-]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)c2cccc[n+]21)C(F)(F)F)C(F)(F)F.O=S(=O)(N=[S@](=O)(O[B@@-]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)c2cccc[n+]21)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide?

The InChIKey is QPOGXPWFOJEBSS-KQEYVOEESA-N. The full InChI is InChI=1S/2C27H19BF6N2O4S2/c2*29-26(30,31)41(37,38)35-42(39,27(32,33)34)40-28(22-16-8-3-9-17-22)25(21-14-6-2-7-15-21)24(20-12-4-1-5-13-20)23-18-10-11-19-36(23)28/h2*1-19H/t2*28-,42+/m10/s1.

What are the key properties of 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide?

1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide has a molecular weight of 1248.79 g/mol, XLogP of 10.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9R)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide;1,1,1-trifluoro-N-[oxo-(trifluoromethyl)-[[(9S)-7,8,9-triphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl]oxy]-λ6-sulfanylidene]methanesulfonamide is sourced from PubChem (CID 139113626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).