bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium

C77H44F20I6O4S4+4 — CID 159481311

IUPACbis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium
SMILESFC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Oc1c(C(F)(F)F)cc([S+](c2ccc(I)cc2)c2cc(C(F)(F)F)c(O)c(C(F)(F)F)c2)cc1C(F)(F)F.Oc1c(F)cc([S+](c2ccc(I)cc2)c2cc(F)c(O)c(F)c2)cc1F
InChIInChI=1S/C22H9F12IO2S.C19H12F3I2S.C18H9F4IO2S.C18H12FI2S/c23-19(24,25)13-5-11(6-14(17(13)36)20(26,27)28)38(10-3-1-9(35)2-4-10)12-7-15(21(29,30)31)18(37)16(8-12)22(32,33)34;20-19(21,22)13-1-7-16(8-2-13)25(17-9-3-14(23)4-10-17)18-11-5-15(24)6-12-18;19-13-5-11(6-14(20)17(13)24)26(10-3-1-9(23)2-4-10)12-7-15(21)18(25)16(22)8-12;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-8H,(H-,36,37);1-12H;1-8H,(H-,24,25);1-12H/q;+1;;+1/p+2
InChIKeyLXAPNYOIDAIHLG-UHFFFAOYSA-P
MW2302.85 g/mol
LogP27.37
Rot. Bonds12

About bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium

bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium (PubChem CID 159481311) has the molecular formula C77H44F20I6O4S4+4 and a molecular weight of 2302.85 g/mol. Its IUPAC name is bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium.

Molecular Properties

Compound Namebis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium
PubChem CID159481311
Molecular FormulaC77H44F20I6O4S4+4
Molecular Weight2302.85 g/mol
Exact Mass2301.60
IUPAC Namebis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium
SMILESFC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Oc1c(C(F)(F)F)cc([S+](c2ccc(I)cc2)c2cc(C(F)(F)F)c(O)c(C(F)(F)F)c2)cc1C(F)(F)F.Oc1c(F)cc([S+](c2ccc(I)cc2)c2cc(F)c(O)c(F)c2)cc1F
InChIInChI=1S/C22H9F12IO2S.C19H12F3I2S.C18H9F4IO2S.C18H12FI2S/c23-19(24,25)13-5-11(6-14(17(13)36)20(26,27)28)38(10-3-1-9(35)2-4-10)12-7-15(21(29,30)31)18(37)16(8-12)22(32,33)34;20-19(21,22)13-1-7-16(8-2-13)25(17-9-3-14(23)4-10-17)18-11-5-15(24)6-12-18;19-13-5-11(6-14(20)17(13)24)26(10-3-1-9(23)2-4-10)12-7-15(21)18(25)16(22)8-12;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-8H,(H-,36,37);1-12H;1-8H,(H-,24,25);1-12H/q;+1;;+1/p+2
InChIKeyLXAPNYOIDAIHLG-UHFFFAOYSA-P
XLogP27.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002302.85
LogP ≤ 527.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium?
The IUPAC name of bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium (CID 159481311) is bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium.
What is the SMILES notation for bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium?
The canonical SMILES for bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium is FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.Oc1c(C(F)(F)F)cc([S+](c2ccc(I)cc2)c2cc(C(F)(F)F)c(O)c(C(F)(F)F)c2)cc1C(F)(F)F.Oc1c(F)cc([S+](c2ccc(I)cc2)c2cc(F)c(O)c(F)c2)cc1F.
What is the InChIKey of bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium?
The InChIKey is LXAPNYOIDAIHLG-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H9F12IO2S.C19H12F3I2S.C18H9F4IO2S.C18H12FI2S/c23-19(24,25)13-5-11(6-14(17(13)36)20(26,27)28)38(10-3-1-9(35)2-4-10)12-7-15(21(29,30)31)18(37)16(8-12)22(32,33)34;20-19(21,22)13-1-7-16(8-2-13)25(17-9-3-14(23)4-10-17)18-11-5-15(24)6-12-18;19-13-5-11(6-14(20)17(13)24)26(10-3-1-9(23)2-4-10)12-7-15(21)18(25)16(22)8-12;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-8H,(H-,36,37);1-12H;1-8H,(H-,24,25);1-12H/q;+1;;+1/p+2.
What are the key properties of bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium?
bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium has a molecular weight of 2302.85 g/mol, XLogP of 27.37, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium is sourced from PubChem (CID 159481311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).