diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate

C100H58I12O11S7+4 — CID 158585997

IUPACdiphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.O=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)cc(I)cc1I
InChIInChI=1S/C25H14I3O4S2.C25H14I3O3S2.C25H14I3O2S2.C25H16I3O2S/c26-16-13-18(27)24(19(28)14-16)32-25(29)15-9-11-17(12-10-15)33-20-5-1-3-7-22(20)34(30,31)23-8-4-2-6-21(23)33;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-17-14-22(27)24(23(28)15-17)25(29)30-18-8-7-13-21(16-18)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14H;1-14H;1-14H;1-16H/q4*+1
InChIKeyHTVGYFMXRUEMRK-UHFFFAOYSA-N
MW3182.87 g/mol
LogP30.35
Rot. Bonds14

About diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate

diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate (PubChem CID 158585997) has the molecular formula C100H58I12O11S7+4 and a molecular weight of 3182.87 g/mol. Its IUPAC name is diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate.

Molecular Properties

Compound Namediphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
PubChem CID158585997
Molecular FormulaC100H58I12O11S7+4
Molecular Weight3182.87 g/mol
Exact Mass3181.05
IUPAC Namediphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.O=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)cc(I)cc1I
InChIInChI=1S/C25H14I3O4S2.C25H14I3O3S2.C25H14I3O2S2.C25H16I3O2S/c26-16-13-18(27)24(19(28)14-16)32-25(29)15-9-11-17(12-10-15)33-20-5-1-3-7-22(20)34(30,31)23-8-4-2-6-21(23)33;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-17-14-22(27)24(23(28)15-17)25(29)30-18-8-7-13-21(16-18)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14H;1-14H;1-14H;1-16H/q4*+1
InChIKeyHTVGYFMXRUEMRK-UHFFFAOYSA-N
XLogP30.35
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003182.87
LogP ≤ 530.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate with MolForge

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Related Compounds

Phenyl 4-{[4-(phenoxycarbonyl)phenyl]sulfonyl}benzoate
CID 1513296
2-Allylphenyl 4-({4-[(2-allylphenoxy)carbonyl]phenyl}sulfonyl)benzoate
CID 1813769
Phenyl 2-iodo-4-(3-iodo-4-phenoxycarbonylphenyl)sulfonylbenzoate
CID 19760013
4-[2-(4-Carboxyphenyl)sulfonyl-3-phenoxyphenyl]sulfonylbenzoic acid
CID 21683653
(2,4,6-Triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
CID 146750119
[4-(10-Oxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
CID 147072348
[4-(10,10-Dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
CID 147151412
(2,4,6-Triiodophenyl) 4-phenoxathiin-10-ium-10-ylbenzoate
CID 148026988
(2,4,6-Triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate
CID 148221626
Phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 148818522
Tris[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 153061600
(2,4,6-Triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate
CID 153087547

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The IUPAC name of diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate (CID 158585997) is diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate.
What is the SMILES notation for diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The canonical SMILES for diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.O=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)cc(I)cc1I.
What is the InChIKey of diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
The InChIKey is HTVGYFMXRUEMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O4S2.C25H14I3O3S2.C25H14I3O2S2.C25H16I3O2S/c26-16-13-18(27)24(19(28)14-16)32-25(29)15-9-11-17(12-10-15)33-20-5-1-3-7-22(20)34(30,31)23-8-4-2-6-21(23)33;26-16-13-18(27)24(19(28)14-16)31-25(29)15-9-11-17(12-10-15)32-20-5-1-3-7-22(20)33(30)23-8-4-2-6-21(23)32;26-16-13-18(27)24(19(28)14-16)30-25(29)15-9-11-17(12-10-15)32-22-7-3-1-5-20(22)31-21-6-2-4-8-23(21)32;26-17-14-22(27)24(23(28)15-17)25(29)30-18-8-7-13-21(16-18)31(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14H;1-14H;1-14H;1-16H/q4*+1.
What are the key properties of diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate?
diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate has a molecular weight of 3182.87 g/mol, XLogP of 30.35, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[3-(2,4,6-triiodobenzoyl)oxyphenyl]sulfanium;(2,4,6-triiodophenyl) 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-(10-oxothianthren-5-ium-5-yl)benzoate;(2,4,6-triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate is sourced from PubChem (CID 158585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).