4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium

C109H79F14I9N2O18S6 — CID 158549124

IUPAC4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C18H13F2S.C18H14OS.C17H9F4I3N2O7S.2C13H3F4I3O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(27)25-13-10(22)5(11(23)14(12(13)24)26-4(2)28)17(29)33-15-6(18)8(20)16(34(30,31)32)9(21)7(15)19;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;14-7-9(16)12(26(22,23)24)10(17)8(15)11(7)25-13(21)6-4(19)1-3(18)2-5(6)20/h10-21H,1-9H3;1-13H;1-14H;1-2H3,(H,25,27)(H,26,28)(H,30,31,32);2*1-2H,(H,22,23,24)/q2*+1;;;;/p-2
InChIKeyHPMMASUGFYFEBO-UHFFFAOYSA-L
MW3305.34 g/mol
LogP30.68
Rot. Bonds20

About 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium

4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium (PubChem CID 158549124) has the molecular formula C109H79F14I9N2O18S6 and a molecular weight of 3305.34 g/mol. Its IUPAC name is 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium
PubChem CID158549124
Molecular FormulaC109H79F14I9N2O18S6
Molecular Weight3305.34 g/mol
Exact Mass3303.48
IUPAC Name4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C18H13F2S.C18H14OS.C17H9F4I3N2O7S.2C13H3F4I3O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(27)25-13-10(22)5(11(23)14(12(13)24)26-4(2)28)17(29)33-15-6(18)8(20)16(34(30,31)32)9(21)7(15)19;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;14-7-9(16)12(26(22,23)24)10(17)8(15)11(7)25-13(21)6-4(19)1-3(18)2-5(6)20/h10-21H,1-9H3;1-13H;1-14H;1-2H3,(H,25,27)(H,26,28)(H,30,31,32);2*1-2H,(H,22,23,24)/q2*+1;;;;/p-2
InChIKeyHPMMASUGFYFEBO-UHFFFAOYSA-L
XLogP30.68
TPSA328.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003305.34
LogP ≤ 530.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium (CID 158549124) is 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1I.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is HPMMASUGFYFEBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H39S.C18H13F2S.C18H14OS.C17H9F4I3N2O7S.2C13H3F4I3O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(27)25-13-10(22)5(11(23)14(12(13)24)26-4(2)28)17(29)33-15-6(18)8(20)16(34(30,31)32)9(21)7(15)19;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;14-7-9(16)12(26(22,23)24)10(17)8(15)11(7)25-13(21)6-4(19)1-3(18)2-5(6)20/h10-21H,1-9H3;1-13H;1-14H;1-2H3,(H,25,27)(H,26,28)(H,30,31,32);2*1-2H,(H,22,23,24)/q2*+1;;;;/p-2.
What are the key properties of 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium?
4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 3305.34 g/mol, XLogP of 30.68, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-difluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 158549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).