1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

C109H73F10I13O21S8 — CID 163615200

IUPAC1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13FIS.C18H14FS.C18H14IS.C18H13S.C10H6F3I3O5S.C10H7F3I2O6S.C9H7I3O5S.C8H3F2I3O5S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h1-13H;2*1-14H;1-13H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16);1-2H,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyHJJFRXXEUBFWRG-UHFFFAOYSA-J
MW3815.03 g/mol
LogP31.68
Rot. Bonds25

About 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (PubChem CID 163615200) has the molecular formula C109H73F10I13O21S8 and a molecular weight of 3815.03 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
PubChem CID163615200
Molecular FormulaC109H73F10I13O21S8
Molecular Weight3815.03 g/mol
Exact Mass3812.98
IUPAC Name1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
SMILESFc1ccc([S+](c2ccccc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13FIS.C18H14FS.C18H14IS.C18H13S.C10H6F3I3O5S.C10H7F3I2O6S.C9H7I3O5S.C8H3F2I3O5S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h1-13H;2*1-14H;1-13H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16);1-2H,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyHJJFRXXEUBFWRG-UHFFFAOYSA-J
XLogP31.68
TPSA354.23 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003815.03
LogP ≤ 531.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (CID 163615200) is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is Fc1ccc([S+](c2ccccc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The InChIKey is HJJFRXXEUBFWRG-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H13FIS.C18H14FS.C18H14IS.C18H13S.C10H6F3I3O5S.C10H7F3I2O6S.C9H7I3O5S.C8H3F2I3O5S/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h1-13H;2*1-14H;1-13H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16);1-2H,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate has a molecular weight of 3815.03 g/mol, XLogP of 31.68, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 163615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).