bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C25H14F2I3O2S+ — CID 148863559

IUPACbis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14F2I3O2S/c26-15-1-7-18(8-2-15)33(19-9-3-16(27)4-10-19)20-11-5-17(6-12-20)32-25(31)23-21(28)13-14-22(29)24(23)30/h1-14H/q+1
InChIKeyOZUKDPLOTABDTG-UHFFFAOYSA-N
MW797.16 g/mol
LogP8.09
Rot. Bonds5

About bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 148863559) has the molecular formula C25H14F2I3O2S+ and a molecular weight of 797.16 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID148863559
Molecular FormulaC25H14F2I3O2S+
Molecular Weight797.16 g/mol
Exact Mass796.78
IUPAC Namebis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14F2I3O2S/c26-15-1-7-18(8-2-15)33(19-9-3-16(27)4-10-19)20-11-5-17(6-12-20)32-25(31)23-21(28)13-14-22(29)24(23)30/h1-14H/q+1
InChIKeyOZUKDPLOTABDTG-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[4-[4-[(Z)-3-phenylprop-2-enoyl]oxyphenyl]sulfanylphenyl] (Z)-3-phenylprop-2-enoate
CID 1715688
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217
1,2-Benzendiol, O-(4-fluorobenzoyl)-O'-(phenylthioacetyl)-
CID 91711878
1,2-Benzenediol, O-phenylthioacetyl-O'-(2,3,4-trifluorobenzoyl)-
CID 91711887
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
CID 45279925
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 57676150

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 148863559) is bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is O=C(Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is OZUKDPLOTABDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F2I3O2S/c26-15-1-7-18(8-2-15)33(19-9-3-16(27)4-10-19)20-11-5-17(6-12-20)32-25(31)23-21(28)13-14-22(29)24(23)30/h1-14H/q+1.
What are the key properties of bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium has a molecular weight of 797.16 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 148863559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).