2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium

C102H72F3I11O19S4 — CID 157474002

About 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium

2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium (PubChem CID 157474002) has the molecular formula C102H72F3I11O19S4 and a molecular weight of 3182.88 g/mol. Its IUPAC name is 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium
• PubChem CID: 157474002
• Molecular Formula: C102H72F3I11O19S4
• Molecular Weight: 3182.88 g/mol
• Exact Mass: 3181.30
• IUPAC Name: 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium
• SMILES: CC(=O)Oc1c(I)ccc(I)c1C(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I.CS(=O)(=O)Oc1c(I)ccc(I)c1C(=O)[O-].Ic1cccc(OCOc2cccc([S+](c3ccccc3)c3ccccc3)c2)c1.Ic1ccccc1OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1c(I)ccc(I)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H20I3O2S.2C25H20IO2S.C9H3F3I2O4.C9H6I2O4.C8H6I2O5S/c1-18(31-26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;26-20-9-7-10-21(17-20)27-19-28-22-11-8-16-25(18-22)29(23-12-3-1-4-13-23)24-14-5-2-6-15-24;26-24-13-7-8-14-25(24)28-19-27-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22;10-9(11,12)8(17)18-6-4(14)2-1-3(13)5(6)7(15)16;1-4(12)15-8-6(11)3-2-5(10)7(8)9(13)14;1-16(13,14)15-7-5(10)3-2-4(9)6(7)8(11)12/h2-18H,1H3;2*1-18H,19H2;1-2H,(H,15,16);2-3H,1H3,(H,13,14);2-3H,1H3,(H,11,12)/q3*+1;;;/p-3
• InChIKey: BVJGUKDEPSKQGK-UHFFFAOYSA-K
• XLogP: 25.51
• TPSA: 271.74 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3182.88
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium?

The IUPAC name of 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium (CID 157474002) is 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium.

What is the SMILES notation for 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium?

The canonical SMILES for 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium is CC(=O)Oc1c(I)ccc(I)c1C(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I.CS(=O)(=O)Oc1c(I)ccc(I)c1C(=O)[O-].Ic1cccc(OCOc2cccc([S+](c3ccccc3)c3ccccc3)c2)c1.Ic1ccccc1OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1c(I)ccc(I)c1OC(=O)C(F)(F)F.

What is the InChIKey of 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium?

The InChIKey is BVJGUKDEPSKQGK-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H20I3O2S.2C25H20IO2S.C9H3F3I2O4.C9H6I2O4.C8H6I2O5S/c1-18(31-26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;26-20-9-7-10-21(17-20)27-19-28-22-11-8-16-25(18-22)29(23-12-3-1-4-13-23)24-14-5-2-6-15-24;26-24-13-7-8-14-25(24)28-19-27-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22;10-9(11,12)8(17)18-6-4(14)2-1-3(13)5(6)7(15)16;1-4(12)15-8-6(11)3-2-5(10)7(8)9(13)14;1-16(13,14)15-7-5(10)3-2-4(9)6(7)8(11)12/h2-18H,1H3;2*1-18H,19H2;1-2H,(H,15,16);2-3H,1H3,(H,13,14);2-3H,1H3,(H,11,12)/q3*+1;;;/p-3.

What are the key properties of 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium?

2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium has a molecular weight of 3182.88 g/mol, XLogP of 25.51, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157474002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).