2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

C27H23F2O6S2+ — CID 131729979

IUPAC2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C9H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h1-14H;1-5H,6H2,(H,13,14,15)/p+1
InChIKeyWZEKFLUCNOULCK-UHFFFAOYSA-O
MW545.61 g/mol
LogP5.81
Rot. Bonds7

About 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 131729979) has the molecular formula C27H23F2O6S2+ and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
PubChem CID131729979
Molecular FormulaC27H23F2O6S2+
Molecular Weight545.61 g/mol
Exact Mass545.09
IUPAC Name2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C9H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h1-14H;1-5H,6H2,(H,13,14,15)/p+1
InChIKeyWZEKFLUCNOULCK-UHFFFAOYSA-O
XLogP5.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
5,5-Difluoro-5-((4-methoxyphenyl)sulfonyl)pentyl 4-methylbenzoate
CID 163297798
(E)-1-cyclohexyl-5-((4-(trifluoromethoxy)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359692
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
(4-Hydroxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149398
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
2-(Benzenesulfonyl)-5-(3-fluoro-4-methoxyphenyl)sulfonylbenzoic acid
CID 53837184
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 59360521
Methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate
CID 71089446

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (CID 131729979) is 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium is O=C(OCC(F)(F)S(=O)(=O)O)c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The InChIKey is WZEKFLUCNOULCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14OS.C9H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h1-14H;1-5H,6H2,(H,13,14,15)/p+1.
What are the key properties of 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 545.61 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 131729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).