[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium

C119H100Br2I8O12S4+4 — CID 157342785

IUPAC[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium
SMILESCC(C)(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)CCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)cc(I)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)ccc1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28I3O4S.C31H26I3O4S.2C28H23BrIO2S/c1-32(2,39-28(36)14-9-21-38-31(37)29-26(33)19-20-27(34)30(29)35)22-15-17-25(18-16-22)40(23-10-5-3-6-11-23)24-12-7-4-8-13-24;1-31(2,38-27(35)19-20-37-30(36)28-25(32)17-18-26(33)29(28)34)21-13-15-24(16-14-21)39(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)25-19-21(29)15-18-26(25)30)20-13-16-24(17-14-20)33(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)20-17-22(29)19-23(30)18-20)21-13-15-26(16-14-21)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-8,10-13,15-20H,9,14,21H2,1-2H3;3-18H,19-20H2,1-2H3;2*3-19H,1-2H3/q4*+1
InChIKeyBGPFNFYXTHFSAT-UHFFFAOYSA-N
MW3025.40 g/mol
LogP34.11
Rot. Bonds31

About [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium

[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium (PubChem CID 157342785) has the molecular formula C119H100Br2I8O12S4+4 and a molecular weight of 3025.40 g/mol. Its IUPAC name is [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium.

Molecular Properties

Compound Name[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium
PubChem CID157342785
Molecular FormulaC119H100Br2I8O12S4+4
Molecular Weight3025.40 g/mol
Exact Mass3021.68
IUPAC Name[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium
SMILESCC(C)(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)CCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)cc(I)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)ccc1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28I3O4S.C31H26I3O4S.2C28H23BrIO2S/c1-32(2,39-28(36)14-9-21-38-31(37)29-26(33)19-20-27(34)30(29)35)22-15-17-25(18-16-22)40(23-10-5-3-6-11-23)24-12-7-4-8-13-24;1-31(2,38-27(35)19-20-37-30(36)28-25(32)17-18-26(33)29(28)34)21-13-15-24(16-14-21)39(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)25-19-21(29)15-18-26(25)30)20-13-16-24(17-14-20)33(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)20-17-22(29)19-23(30)18-20)21-13-15-26(16-14-21)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-8,10-13,15-20H,9,14,21H2,1-2H3;3-18H,19-20H2,1-2H3;2*3-19H,1-2H3/q4*+1
InChIKeyBGPFNFYXTHFSAT-UHFFFAOYSA-N
XLogP34.11
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003025.40
LogP ≤ 534.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium with MolForge

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Related Compounds

diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
CID 153464125
[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 148949550
[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
CID 169017607
bis(4-bromophenyl)-[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]sulfanium;(4-bromophenyl)-[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-phenylsulfanium;[4-(5-iodo-5-methyl-4-oxohexoxy)carbonylphenyl]-bis(4-iodophenyl)sulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-(4-iodophenyl)-phenylsulfanium
CID 158857870
propyl 5-bromo-2-iodobenzoate
CID 78907791
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
CID 153464187
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
butyl 4-bromo-2-iodobenzoate
CID 177237835
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium?
The IUPAC name of [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium (CID 157342785) is [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium.
What is the SMILES notation for [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium?
The canonical SMILES for [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium is CC(C)(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)CCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)cc(I)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(Br)ccc1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium?
The InChIKey is BGPFNFYXTHFSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28I3O4S.C31H26I3O4S.2C28H23BrIO2S/c1-32(2,39-28(36)14-9-21-38-31(37)29-26(33)19-20-27(34)30(29)35)22-15-17-25(18-16-22)40(23-10-5-3-6-11-23)24-12-7-4-8-13-24;1-31(2,38-27(35)19-20-37-30(36)28-25(32)17-18-26(33)29(28)34)21-13-15-24(16-14-21)39(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)25-19-21(29)15-18-26(25)30)20-13-16-24(17-14-20)33(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-28(2,32-27(31)20-17-22(29)19-23(30)18-20)21-13-15-26(16-14-21)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-8,10-13,15-20H,9,14,21H2,1-2H3;3-18H,19-20H2,1-2H3;2*3-19H,1-2H3/q4*+1.
What are the key properties of [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium?
[4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium has a molecular weight of 3025.40 g/mol, XLogP of 34.11, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromo-5-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(5-bromo-2-iodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium;diphenyl-[4-[2-[3-(2,3,6-triiodobenzoyl)oxypropanoyloxy]propan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 157342785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).