1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

C30H29F2O6S2+ — CID 87386593

IUPAC1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.Cc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17S.C11H12F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h2-15H,1H3;2-5H,6-7H2,1H3,(H,15,16,17)/q+1;
InChIKeyOORKYTZLEKTZOT-UHFFFAOYSA-N
MW587.69 g/mol
LogP6.35
Rot. Bonds9

About 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386593) has the molecular formula C30H29F2O6S2+ and a molecular weight of 587.69 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386593
Molecular FormulaC30H29F2O6S2+
Molecular Weight587.69 g/mol
Exact Mass587.14
IUPAC Name1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.Cc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17S.C11H12F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h2-15H,1H3;2-5H,6-7H2,1H3,(H,15,16,17)/q+1;
InChIKeyOORKYTZLEKTZOT-UHFFFAOYSA-N
XLogP6.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 56.35
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-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386593) is 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.Cc1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is OORKYTZLEKTZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C11H12F2O6S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h2-15H,1H3;2-5H,6-7H2,1H3,(H,15,16,17)/q+1;.
What are the key properties of 1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 587.69 g/mol, XLogP of 6.35, 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-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).