sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

C73H57F7NaO13S5+ — CID 161445701

About sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (PubChem CID 161445701) has the molecular formula C73H57F7NaO13S5+ and a molecular weight of 1458.56 g/mol. Its IUPAC name is sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
• PubChem CID: 161445701
• Molecular Formula: C73H57F7NaO13S5+
• Molecular Weight: 1458.56 g/mol
• Exact Mass: 1457.22
• IUPAC Name: sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
• SMILES: Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=S(=O)([O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/2C19H17S.2C17H12F2O5S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-9H,10H2,(H,21,22,23);(H,5,6,7);/q2*+1;;;;+1/p-2
• InChIKey: VZWCDKVOOSSSHB-UHFFFAOYSA-L
• XLogP: 14.15
• TPSA: 221.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.56
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?

The IUPAC name of sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (CID 161445701) is sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.

What is the SMILES notation for sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?

The canonical SMILES for sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=S(=O)([O-])C(F)(F)F.[Na+].

What is the InChIKey of sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?

The InChIKey is VZWCDKVOOSSSHB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17S.2C17H12F2O5S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-9H,10H2,(H,21,22,23);(H,5,6,7);/q2*+1;;;;+1/p-2.

What are the key properties of sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?

sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate has a molecular weight of 1458.56 g/mol, XLogP of 14.15, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is sourced from PubChem (CID 161445701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).