4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C85H101F3I6N2O17S2 — CID 159151989

About 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159151989) has the molecular formula C85H101F3I6N2O17S2 and a molecular weight of 2305.29 g/mol. Its IUPAC name is 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159151989
• Molecular Formula: C85H101F3I6N2O17S2
• Molecular Weight: 2305.29 g/mol
• Exact Mass: 2304.08
• IUPAC Name: 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cc(I)c(O)c(I)c1.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C19H23I3N2O6.C18H13S.C16H18F3IO7S.C12H22O2.C10H12I2O.C10H14O/c1-6-19(4,5)18(28)30-8-7-29-17(27)11-12(20)15(23-9(2)25)14(22)16(13(11)21)24-10(3)26;1-2-8-14(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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-3-8(2)9-4-6-10(11)7-5-9/h6-8H2,1-5H3,(H,23,25)(H,24,26);1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-6,13H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
• InChIKey: KJKKTNCWBIVQMM-UHFFFAOYSA-M
• XLogP: 23.87
• TPSA: 287.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.29
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159151989) is 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cc(I)c(O)c(I)c1.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is KJKKTNCWBIVQMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23I3N2O6.C18H13S.C16H18F3IO7S.C12H22O2.C10H12I2O.C10H14O/c1-6-19(4,5)18(28)30-8-7-29-17(27)11-12(20)15(23-9(2)25)14(22)16(13(11)21)24-10(3)26;1-2-8-14(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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-3-8(2)9-4-6-10(11)7-5-9/h6-8H2,1-5H3,(H,23,25)(H,24,26);1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-6,13H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1.

What are the key properties of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2305.29 g/mol, XLogP of 23.87, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159151989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).