2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

C36H29F2O5S2+ — CID 87386205

IUPAC2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17S.C17H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h2-15H,1H3;1-9H,10H2,(H,21,22,23)/q+1;
InChIKeyIQMFNYDZRGFKLX-UHFFFAOYSA-N
MW643.75 g/mol
LogP8.72
Rot. Bonds7

About 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386205) has the molecular formula C36H29F2O5S2+ and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386205
Molecular FormulaC36H29F2O5S2+
Molecular Weight643.75 g/mol
Exact Mass643.14
IUPAC Name2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17S.C17H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h2-15H,1H3;1-9H,10H2,(H,21,22,23)/q+1;
InChIKeyIQMFNYDZRGFKLX-UHFFFAOYSA-N
XLogP8.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 58.72
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386205) is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is IQMFNYDZRGFKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C17H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h2-15H,1H3;1-9H,10H2,(H,21,22,23)/q+1;.
What are the key properties of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 643.75 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).