sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

C57H47F9NaO13S5+ — CID 158912808

IUPACsodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc(F)c1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C9H7F3O5S.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*10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-4H,5H2,(H,14,15,16);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyJGVZPVBPZVHOHV-UHFFFAOYSA-L
MW1294.30 g/mol
LogP9.82
Rot. Bonds14

About sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (PubChem CID 158912808) has the molecular formula C57H47F9NaO13S5+ and a molecular weight of 1294.30 g/mol. Its IUPAC name is sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.

Molecular Properties

Compound Namesodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
PubChem CID158912808
Molecular FormulaC57H47F9NaO13S5+
Molecular Weight1294.30 g/mol
Exact Mass1293.14
IUPAC Namesodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc(F)c1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C9H7F3O5S.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*10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-4H,5H2,(H,14,15,16);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyJGVZPVBPZVHOHV-UHFFFAOYSA-L
XLogP9.82
TPSA221.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.30
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate with MolForge

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Related Compounds

[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
5,5-Difluoro-5-((4-(trifluoromethyl)phenyl)sulfonyl)pentyl 4-methylbenzoate
CID 163297783
4-(Benzylsulfonyl)benzyl 4-fluorobenzoate
CID 1301189
Methyl 2-({4-[(E)-2-(2,4-difluorophenyl)vinyl]phenyl}sulfonyl)benzoate
CID 11509873
methyl 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate
CID 11531357
methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate
CID 11646916
1,1,2,3,3,3-Hexafluoropropane-1-sulfonate;[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 17796843
[2-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22625483
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
(4-Methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 46241629
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The IUPAC name of sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (CID 158912808) is sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.
What is the SMILES notation for sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The canonical SMILES for sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic 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)c1cccc(F)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc(F)c1.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The InChIKey is JGVZPVBPZVHOHV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17S.2C9H7F3O5S.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*10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-4H,5H2,(H,14,15,16);(H,5,6,7);/q2*+1;;;;+1/p-2.
What are the key properties of sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate has a molecular weight of 1294.30 g/mol, XLogP of 9.82, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is sourced from PubChem (CID 158912808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).