1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

C28H24F3O5S2+ — CID 87386432

IUPAC1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H17S.C9H7F3O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h2-15H,1H3;1-4H,5H2,(H,14,15,16)/q+1;
InChIKeyFMFTYDJQLREJRY-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.55
Rot. Bonds7

About 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386432) has the molecular formula C28H24F3O5S2+ and a molecular weight of 561.62 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386432
Molecular FormulaC28H24F3O5S2+
Molecular Weight561.62 g/mol
Exact Mass561.10
IUPAC Name1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H17S.C9H7F3O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h2-15H,1H3;1-4H,5H2,(H,14,15,16)/q+1;
InChIKeyFMFTYDJQLREJRY-UHFFFAOYSA-N
XLogP6.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386432) is 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.
What is the InChIKey of 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is FMFTYDJQLREJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C9H7F3O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h2-15H,1H3;1-4H,5H2,(H,14,15,16)/q+1;.
What are the key properties of 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 561.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).