3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C80H94F6I4N4O15S3 — CID 160723783

IUPAC3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=NS(=O)(=O)C(F)(F)F)c1I.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H9F3I3N3O5S.C12H22O2.C11H17N.C11H16O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-3(22)19-9-6(16)5(7(17)10(8(9)18)20-4(2)23)11(24)21-27(25,26)12(13,14)15;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-11(2,3)9-6-5-7-10(12)8-9/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);1-2H3,(H,19,22)(H,20,23)(H,21,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;5-8,12H,4H2,1-3H3/q+1;;;;;/p-1
InChIKeyJLEIWHZIGKAEHW-UHFFFAOYSA-M
MW2069.45 g/mol
LogP20.00
Rot. Bonds19

About 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 160723783) has the molecular formula C80H94F6I4N4O15S3 and a molecular weight of 2069.45 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID160723783
Molecular FormulaC80H94F6I4N4O15S3
Molecular Weight2069.45 g/mol
Exact Mass2068.20
IUPAC Name3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=NS(=O)(=O)C(F)(F)F)c1I.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H9F3I3N3O5S.C12H22O2.C11H17N.C11H16O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-3(22)19-9-6(16)5(7(17)10(8(9)18)20-4(2)23)11(24)21-27(25,26)12(13,14)15;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-11(2,3)9-6-5-7-10(12)8-9/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);1-2H3,(H,19,22)(H,20,23)(H,21,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;5-8,12H,4H2,1-3H3/q+1;;;;;/p-1
InChIKeyJLEIWHZIGKAEHW-UHFFFAOYSA-M
XLogP20.00
TPSA311.73 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.45
LogP ≤ 520.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 160723783) is 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=NS(=O)(=O)C(F)(F)F)c1I.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)(C)c1ccc([NH3+])cc1.CCC(C)(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is JLEIWHZIGKAEHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18F3IO7S.C12H9F3I3N3O5S.C12H22O2.C11H17N.C11H16O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-3(22)19-9-6(16)5(7(17)10(8(9)18)20-4(2)23)11(24)21-27(25,26)12(13,14)15;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-11(2,3)9-6-5-7-10(12)8-9/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);1-2H3,(H,19,22)(H,20,23)(H,21,24);5-9H2,1-4H3;5-8H,4,12H2,1-3H3;5-8,12H,4H2,1-3H3/q+1;;;;;/p-1.
What are the key properties of 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2069.45 g/mol, XLogP of 20.00, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2,4,6-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;[4-(2-methylbutan-2-yl)phenyl]azanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 160723783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).