2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

C161H147F12I10N3O31S10 — CID 159431195

IUPAC2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(O)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1c(I)cc(I)cc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C19H17S.C18H14OS.2C18H15S.C16H15F6I2NO7S.C13H13I3N2O7S.C10H8F3IO6S.C10H8F3IO5S.C9H7I3O5S/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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)32-12(27)25-10-8(4-7(23)5-9(10)24)11(26)31-14(15(17,18)19,16(20,21)22)6-33(28,29)30;1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20;11-10(12,13)8(4-21(17,18)19)20-9(16)5-1-2-6(14)7(15)3-5;11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6;10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16/h10-21H,1-9H3;2-15H,1H3;1-14H;2*1-15H;4-5H,6H2,1-3H3,(H,25,27)(H,28,29,30);3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24);1-3,8,15H,4H2,(H,17,18,19);1-4,8H,5H2,(H,16,17,18);3-4H,1-2H2,(H,14,15,16)/q2*+1;;2*+1;;;;;/p-4
InChIKeyLQZVCGWCWTXVJZ-UHFFFAOYSA-J
MW4437.62 g/mol
LogP40.50
Rot. Bonds38

About 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 159431195) has the molecular formula C161H147F12I10N3O31S10 and a molecular weight of 4437.62 g/mol. Its IUPAC name is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
PubChem CID159431195
Molecular FormulaC161H147F12I10N3O31S10
Molecular Weight4437.62 g/mol
Exact Mass4434.75
IUPAC Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(O)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1c(I)cc(I)cc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C19H17S.C18H14OS.2C18H15S.C16H15F6I2NO7S.C13H13I3N2O7S.C10H8F3IO6S.C10H8F3IO5S.C9H7I3O5S/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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)32-12(27)25-10-8(4-7(23)5-9(10)24)11(26)31-14(15(17,18)19,16(20,21)22)6-33(28,29)30;1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20;11-10(12,13)8(4-21(17,18)19)20-9(16)5-1-2-6(14)7(15)3-5;11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6;10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16/h10-21H,1-9H3;2-15H,1H3;1-14H;2*1-15H;4-5H,6H2,1-3H3,(H,25,27)(H,28,29,30);3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24);1-3,8,15H,4H2,(H,17,18,19);1-4,8H,5H2,(H,16,17,18);3-4H,1-2H2,(H,14,15,16)/q2*+1;;2*+1;;;;;/p-4
InChIKeyLQZVCGWCWTXVJZ-UHFFFAOYSA-J
XLogP40.50
TPSA554.49 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004437.62
LogP ≤ 540.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (CID 159431195) is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(O)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1c(I)cc(I)cc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The InChIKey is LQZVCGWCWTXVJZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C19H17S.C18H14OS.2C18H15S.C16H15F6I2NO7S.C13H13I3N2O7S.C10H8F3IO6S.C10H8F3IO5S.C9H7I3O5S/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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)32-12(27)25-10-8(4-7(23)5-9(10)24)11(26)31-14(15(17,18)19,16(20,21)22)6-33(28,29)30;1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20;11-10(12,13)8(4-21(17,18)19)20-9(16)5-1-2-6(14)7(15)3-5;11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6;10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16/h10-21H,1-9H3;2-15H,1H3;1-14H;2*1-15H;4-5H,6H2,1-3H3,(H,25,27)(H,28,29,30);3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24);1-3,8,15H,4H2,(H,17,18,19);1-4,8H,5H2,(H,16,17,18);3-4H,1-2H2,(H,14,15,16)/q2*+1;;2*+1;;;;;/p-4.
What are the key properties of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium has a molecular weight of 4437.62 g/mol, XLogP of 40.50, 38 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;2-(2,4,6-triiodobenzoyl)oxyethanesulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 159431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).