[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate

C22H22F3NO7S2 — CID 131887627

About [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate

[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate (PubChem CID 131887627) has the molecular formula C22H22F3NO7S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
• PubChem CID: 131887627
• Molecular Formula: C22H22F3NO7S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.08
• IUPAC Name: [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
• SMILES: COc1c(OS(=O)(=O)C(F)(F)F)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C22H22F3NO7S2/c1-11(27)26-15-7-5-12-9-17(33-35(29,30)22(23,24)25)20(31-2)21(32-3)19(12)13-6-8-18(34-4)16(28)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,26,27)/t15-/m0/s1
• InChIKey: LOKZYTVFKGDTRV-HNNXBMFYSA-N
• XLogP: 3.80
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate?

The IUPAC name of [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate (CID 131887627) is [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate?

The canonical SMILES for [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate is COc1c(OS(=O)(=O)C(F)(F)F)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate?

The InChIKey is LOKZYTVFKGDTRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3NO7S2/c1-11(27)26-15-7-5-12-9-17(33-35(29,30)22(23,24)25)20(31-2)21(32-3)19(12)13-6-8-18(34-4)16(28)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,26,27)/t15-/m0/s1.

What are the key properties of [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate?

[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate has a molecular weight of 533.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 131887627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).