[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium

C31H32F6NO5S3+ — CID 145077085

About [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium

[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium (PubChem CID 145077085) has the molecular formula C31H32F6NO5S3+ and a molecular weight of 708.79 g/mol. Its IUPAC name is [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium
• PubChem CID: 145077085
• Molecular Formula: C31H32F6NO5S3+
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.13
• IUPAC Name: [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium
• SMILES: O=S(=O)(OCc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C31H32F6NO5S3/c32-29(33,30(34,35)45(39,40)38-19-18-24-11-7-8-12-25(24)21-38)31(36,37)46(41,42)43-22-23-10-9-17-28(20-23)44(26-13-3-1-4-14-26)27-15-5-2-6-16-27/h1-6,9-10,13-17,20,24-25H,7-8,11-12,18-19,21-22H2/q+1
• InChIKey: WDWHOENUQZVFED-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium?

The IUPAC name of [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium (CID 145077085) is [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium.

What is the SMILES notation for [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium?

The canonical SMILES for [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium is O=S(=O)(OCc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium?

The InChIKey is WDWHOENUQZVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6NO5S3/c32-29(33,30(34,35)45(39,40)38-19-18-24-11-7-8-12-25(24)21-38)31(36,37)46(41,42)43-22-23-10-9-17-28(20-23)44(26-13-3-1-4-14-26)27-15-5-2-6-16-27/h1-6,9-10,13-17,20,24-25H,7-8,11-12,18-19,21-22H2/q+1.

What are the key properties of [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium?

[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium has a molecular weight of 708.79 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 145077085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).