1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium

C27H19F2I3O6S2 — CID 161238063

IUPAC1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium
SMILESIc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O
InChIInChI=1S/C18H14IS.C9H6F2I2O6S/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(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h1-14H;1-2,14H,3H2,(H,16,17,18)/q+1;/p-1
InChIKeyUZQCXVRXUKZKNG-UHFFFAOYSA-M
MW922.28 g/mol
LogP7.28
Rot. Bonds7

About 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium

1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium (PubChem CID 161238063) has the molecular formula C27H19F2I3O6S2 and a molecular weight of 922.28 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium
PubChem CID161238063
Molecular FormulaC27H19F2I3O6S2
Molecular Weight922.28 g/mol
Exact Mass921.77
IUPAC Name1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium
SMILESIc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O
InChIInChI=1S/C18H14IS.C9H6F2I2O6S/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(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h1-14H;1-2,14H,3H2,(H,16,17,18)/q+1;/p-1
InChIKeyUZQCXVRXUKZKNG-UHFFFAOYSA-M
XLogP7.28
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.28
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium (CID 161238063) is 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium is Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O.
What is the InChIKey of 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The InChIKey is UZQCXVRXUKZKNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14IS.C9H6F2I2O6S/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(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h1-14H;1-2,14H,3H2,(H,16,17,18)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium has a molecular weight of 922.28 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium is sourced from PubChem (CID 161238063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).