[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium

C90H58Br22O17S4+4 — CID 159181833

IUPAC[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium
SMILESCC(Br)C(=O)OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)c([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)cc([S+](c2ccccc2)c2ccccc2)c1)C(Br)(Br)Br.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br
InChIInChI=1S/C24H12Br9O6S.2C22H13Br6O4S.C22H20BrO3S/c25-22(26,27)19(34)37-13-11-16(38-20(35)23(28,29)30)18(17(12-13)39-21(36)24(31,32)33)40(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-21(24,25)19(29)31-14-11-15(32-20(30)22(26,27)28)13-18(12-14)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17;23-21(24,25)19(29)31-14-11-12-18(17(13-14)32-20(30)22(26,27)28)33(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-17(23)22(24)26-16-25-18-12-14-21(15-13-18)27(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h1-12H;2*1-13H;2-15,17H,16H2,1H3/q4*+1
InChIKeyKMZMLOXDRBHWCH-UHFFFAOYSA-N
MW3297.59 g/mol
LogP32.00
Rot. Bonds23

About [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium

[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium (PubChem CID 159181833) has the molecular formula C90H58Br22O17S4+4 and a molecular weight of 3297.59 g/mol. Its IUPAC name is [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Name[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium
PubChem CID159181833
Molecular FormulaC90H58Br22O17S4+4
Molecular Weight3297.59 g/mol
Exact Mass3274.46
IUPAC Name[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium
SMILESCC(Br)C(=O)OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)c([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)cc([S+](c2ccccc2)c2ccccc2)c1)C(Br)(Br)Br.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br
InChIInChI=1S/C24H12Br9O6S.2C22H13Br6O4S.C22H20BrO3S/c25-22(26,27)19(34)37-13-11-16(38-20(35)23(28,29)30)18(17(12-13)39-21(36)24(31,32)33)40(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-21(24,25)19(29)31-14-11-15(32-20(30)22(26,27)28)13-18(12-14)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17;23-21(24,25)19(29)31-14-11-12-18(17(13-14)32-20(30)22(26,27)28)33(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-17(23)22(24)26-16-25-18-12-14-21(15-13-18)27(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h1-12H;2*1-13H;2-15,17H,16H2,1H3/q4*+1
InChIKeyKMZMLOXDRBHWCH-UHFFFAOYSA-N
XLogP32.00
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003297.59
LogP ≤ 532.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium with MolForge

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Related Compounds

[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
CID 156684194
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040

Frequently Asked Questions

What is the IUPAC name of [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium?
The IUPAC name of [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium (CID 159181833) is [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium.
What is the SMILES notation for [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium?
The canonical SMILES for [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium is CC(Br)C(=O)OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)c([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br.O=C(Oc1cc(OC(=O)C(Br)(Br)Br)cc([S+](c2ccccc2)c2ccccc2)c1)C(Br)(Br)Br.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(=O)C(Br)(Br)Br)c1)C(Br)(Br)Br.
What is the InChIKey of [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium?
The InChIKey is KMZMLOXDRBHWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br9O6S.2C22H13Br6O4S.C22H20BrO3S/c25-22(26,27)19(34)37-13-11-16(38-20(35)23(28,29)30)18(17(12-13)39-21(36)24(31,32)33)40(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-21(24,25)19(29)31-14-11-15(32-20(30)22(26,27)28)13-18(12-14)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17;23-21(24,25)19(29)31-14-11-12-18(17(13-14)32-20(30)22(26,27)28)33(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-17(23)22(24)26-16-25-18-12-14-21(15-13-18)27(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h1-12H;2*1-13H;2-15,17H,16H2,1H3/q4*+1.
What are the key properties of [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium?
[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium has a molecular weight of 3297.59 g/mol, XLogP of 32.00, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium is sourced from PubChem (CID 159181833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).