1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate

C27H33F6NO8S3 — CID 162572755

About 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate (PubChem CID 162572755) has the molecular formula C27H33F6NO8S3 and a molecular weight of 709.75 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
• PubChem CID: 162572755
• Molecular Formula: C27H33F6NO8S3
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.13
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
• SMILES: COc1ccc2c(c1)C(=O)C([S+]1CCOCC1)CC2C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC2CCCCC21
• InChI: InChI=1S/C27H33F6NO8S3/c1-41-17-6-7-19-20(13-23(24(35)21(19)12-17)43-10-8-42-9-11-43)22-15-34(14-16-4-2-3-5-18(16)22)44(36,37)26(30,31)25(28,29)27(32,33)45(38,39)40/h6-7,12,16,18,20,22-23H,2-5,8-11,13-15H2,1H3
• InChIKey: LQJHISBSTQODCR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 130.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate (CID 162572755) is 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate is COc1ccc2c(c1)C(=O)C([S+]1CCOCC1)CC2C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC2CCCCC21.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?

The InChIKey is LQJHISBSTQODCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6NO8S3/c1-41-17-6-7-19-20(13-23(24(35)21(19)12-17)43-10-8-42-9-11-43)22-15-34(14-16-4-2-3-5-18(16)22)44(36,37)26(30,31)25(28,29)27(32,33)45(38,39)40/h6-7,12,16,18,20,22-23H,2-5,8-11,13-15H2,1H3.

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?

1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate has a molecular weight of 709.75 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 162572755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).