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

C29H27F2O6S2+ — CID 87386428

IUPAC1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H17S.C10H10F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h2-15H,1H3;1-5H,6-7H2,(H,14,15,16)/q+1;
InChIKeyKNCCFLULUBSBFC-UHFFFAOYSA-N
MW573.66 g/mol
LogP6.18
Rot. Bonds9

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

1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386428) has the molecular formula C29H27F2O6S2+ and a molecular weight of 573.66 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386428
Molecular FormulaC29H27F2O6S2+
Molecular Weight573.66 g/mol
Exact Mass573.12
IUPAC Name1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H17S.C10H10F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h2-15H,1H3;1-5H,6-7H2,(H,14,15,16)/q+1;
InChIKeyKNCCFLULUBSBFC-UHFFFAOYSA-N
XLogP6.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386428) is 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is KNCCFLULUBSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C10H10F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h2-15H,1H3;1-5H,6-7H2,(H,14,15,16)/q+1;.
What are the key properties of 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 573.66 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).