(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)

C143H103F22I9O26S10 — CID 159525317

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1c(I)cc(I)cc1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1O.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H13S.3C18H15S.2C10H4F5I3O5S.C10H6F5IO6S.C10H6F5IO5S.C9H7F2IO5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)6-4(17)1-3(16)2-5(6)18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)5-2-1-4(16)3-6(5)17;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-1-3-6(16)4-2-5;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6/h4-17H,1-3H3;1-13H;3*1-15H;2*1-2,8H,(H,20,21,22);1-3,8,17H,(H,19,20,21);1-4,8H,(H,18,19,20);1-4H,5H2,(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyMCHSILMZKYCKSG-UHFFFAOYSA-I
MW4118.13 g/mol
LogP39.93
Rot. Bonds33

About (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) (PubChem CID 159525317) has the molecular formula C143H103F22I9O26S10 and a molecular weight of 4118.13 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)
PubChem CID159525317
Molecular FormulaC143H103F22I9O26S10
Molecular Weight4118.13 g/mol
Exact Mass4115.50
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1c(I)cc(I)cc1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1O.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H13S.3C18H15S.2C10H4F5I3O5S.C10H6F5IO6S.C10H6F5IO5S.C9H7F2IO5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)6-4(17)1-3(16)2-5(6)18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)5-2-1-4(16)3-6(5)17;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-1-3-6(16)4-2-5;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6/h4-17H,1-3H3;1-13H;3*1-15H;2*1-2,8H,(H,20,21,22);1-3,8,17H,(H,19,20,21);1-4,8H,(H,18,19,20);1-4H,5H2,(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyMCHSILMZKYCKSG-UHFFFAOYSA-I
XLogP39.93
TPSA437.73 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004118.13
LogP ≤ 539.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) (CID 159525317) is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1c(I)cc(I)cc1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1O.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)?
The InChIKey is MCHSILMZKYCKSG-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H23S.C18H13S.3C18H15S.2C10H4F5I3O5S.C10H6F5IO6S.C10H6F5IO5S.C9H7F2IO5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)6-4(17)1-3(16)2-5(6)18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)5-2-1-4(16)3-6(5)17;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-1-3-6(16)4-2-5;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6/h4-17H,1-3H3;1-13H;3*1-15H;2*1-2,8H,(H,20,21,22);1-3,8,17H,(H,19,20,21);1-4,8H,(H,18,19,20);1-4H,5H2,(H,14,15,16)/q5*+1;;;;;/p-5.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) has a molecular weight of 4118.13 g/mol, XLogP of 39.93, 33 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) is sourced from PubChem (CID 159525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).