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

C57H49F7NaO13S5+ — CID 158498605

IUPACsodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic 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)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C9H8F2O5S.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*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-5H,6H2,(H,13,14,15);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyHJPIOSYKAJJXNI-UHFFFAOYSA-L
MW1258.32 g/mol
LogP9.54
Rot. Bonds14

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

sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (PubChem CID 158498605) has the molecular formula C57H49F7NaO13S5+ and a molecular weight of 1258.32 g/mol. Its IUPAC name is sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.

Molecular Properties

Compound Namesodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
PubChem CID158498605
Molecular FormulaC57H49F7NaO13S5+
Molecular Weight1258.32 g/mol
Exact Mass1257.16
IUPAC Namesodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic 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)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C9H8F2O5S.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*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-5H,6H2,(H,13,14,15);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyHJPIOSYKAJJXNI-UHFFFAOYSA-L
XLogP9.54
TPSA221.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.32
LogP ≤ 59.54
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;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
6,6-Difluoro-6-(phenylsulfonyl)hexyl benzoate
CID 163297658
5,5-Difluoro-5-tosylpentyl 4-methylbenzoate
CID 163297675
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
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;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The IUPAC name of sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (CID 158498605) is sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.
What is the SMILES notation for sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The canonical SMILES for sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-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)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The InChIKey is HJPIOSYKAJJXNI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17S.2C9H8F2O5S.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*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*1-5H,6H2,(H,13,14,15);(H,5,6,7);/q2*+1;;;;+1/p-2.
What are the key properties of sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate has a molecular weight of 1258.32 g/mol, XLogP of 9.54, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is sourced from PubChem (CID 158498605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).