[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate

C98H85I7O15S5+4 — CID 158683286

IUPAC[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.CC(I)C(=O)Oc1ccc([S+](c2ccc(OC(=O)C(C)I)cc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1
InChIInChI=1S/C28H26I3O6S.C25H23I2O4S.C23H18IO3S.C22H18IO2S2/c1-17(29)25(32)35-19-5-11-22(12-6-19)38(23-13-7-20(8-14-23)36-26(33)18(2)30)24-15-9-21(10-16-24)37-27(34)28(3,4)31;1-17(26)23(28)30-18-9-13-21(14-10-18)32(20-7-5-4-6-8-20)22-15-11-19(12-16-22)31-24(29)25(2,3)27;1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h5-18H,1-4H3;4-17H,1-3H3;3-14H,1-2H3;3-14H,1-2H3/q4*+1
InChIKeyIFKIEOZSWNRXHK-UHFFFAOYSA-N
MW2551.41 g/mol
LogP26.56
Rot. Bonds22

About [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate

[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate (PubChem CID 158683286) has the molecular formula C98H85I7O15S5+4 and a molecular weight of 2551.41 g/mol. Its IUPAC name is [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
PubChem CID158683286
Molecular FormulaC98H85I7O15S5+4
Molecular Weight2551.41 g/mol
Exact Mass2549.78
IUPAC Name[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.CC(I)C(=O)Oc1ccc([S+](c2ccc(OC(=O)C(C)I)cc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1
InChIInChI=1S/C28H26I3O6S.C25H23I2O4S.C23H18IO3S.C22H18IO2S2/c1-17(29)25(32)35-19-5-11-22(12-6-19)38(23-13-7-20(8-14-23)36-26(33)18(2)30)24-15-9-21(10-16-24)37-27(34)28(3,4)31;1-17(26)23(28)30-18-9-13-21(14-10-18)32(20-7-5-4-6-8-20)22-15-11-19(12-16-22)31-24(29)25(2,3)27;1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h5-18H,1-4H3;4-17H,1-3H3;3-14H,1-2H3;3-14H,1-2H3/q4*+1
InChIKeyIFKIEOZSWNRXHK-UHFFFAOYSA-N
XLogP26.56
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.41
LogP ≤ 526.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate with MolForge

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Related Compounds

bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate
CID 163509632
[4-(9-Oxothioxanthen-10-ium-10-yl)phenyl] propanoate
CID 57711984
(2-Methoxycarbonylphenyl)-[4-[4-[(2-methoxycarbonylphenyl)-(4-phenylphenyl)sulfonio]phenoxy]phenyl]-(4-phenylphenyl)sulfanium
CID 57824141
[1-[6-[2-(2-Methylprop-2-enoyloxy)-3-(9-oxothioxanthen-2-yl)oxypropoxy]hexoxy]-3-(9-oxothioxanthen-2-yl)oxypropan-2-yl] 2-methylprop-2-enoate
CID 58325522
(9-Oxo-2-sulfanylxanthen-1-yl)-[4-(9-oxo-2-sulfanylxanthen-1-yl)sulfanylphenyl]-phenylsulfanium
CID 87202794
(2,4,6-Triiodophenyl) 4-thianthren-5-ium-5-ylbenzoate
CID 146750119
10-[4-[2-(2,4,6-Triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
CID 146998384
[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-(9H-thioxanthen-10-ium-10-yl)benzoate
CID 148295799
(4-Thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 153116032
[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate
CID 153464107

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The IUPAC name of [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate (CID 158683286) is [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate.
What is the SMILES notation for [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The canonical SMILES for [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate is CC(C)(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.CC(I)C(=O)Oc1ccc([S+](c2ccc(OC(=O)C(C)I)cc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)I)cc2)cc1.
What is the InChIKey of [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The InChIKey is IFKIEOZSWNRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26I3O6S.C25H23I2O4S.C23H18IO3S.C22H18IO2S2/c1-17(29)25(32)35-19-5-11-22(12-6-19)38(23-13-7-20(8-14-23)36-26(33)18(2)30)24-15-9-21(10-16-24)37-27(34)28(3,4)31;1-17(26)23(28)30-18-9-13-21(14-10-18)32(20-7-5-4-6-8-20)22-15-11-19(12-16-22)31-24(29)25(2,3)27;1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h5-18H,1-4H3;4-17H,1-3H3;3-14H,1-2H3;3-14H,1-2H3/q4*+1.
What are the key properties of [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate has a molecular weight of 2551.41 g/mol, XLogP of 26.56, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodo-2-methylpropanoyl)oxyphenyl]-bis[4-(2-iodopropanoyloxy)phenyl]sulfanium;[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-iodo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate is sourced from PubChem (CID 158683286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).