10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one

C27H18I3O3S+ — CID 146998384

IUPAC10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12
InChIInChI=1S/C27H18I3O3S/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34/h1-12,15-16H,13-14H2/q+1
InChIKeyARNYOPRBPHQCRC-UHFFFAOYSA-N
MW803.22 g/mol
LogP8.36
Rot. Bonds6

About 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one

10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one (PubChem CID 146998384) has the molecular formula C27H18I3O3S+ and a molecular weight of 803.22 g/mol. Its IUPAC name is 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
PubChem CID146998384
Molecular FormulaC27H18I3O3S+
Molecular Weight803.22 g/mol
Exact Mass802.81
IUPAC Name10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12
InChIInChI=1S/C27H18I3O3S/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34/h1-12,15-16H,13-14H2/q+1
InChIKeyARNYOPRBPHQCRC-UHFFFAOYSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.22
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Propoxyphenyl)thiochromen-4-one
CID 53319586
2-[(Oxiran-2-YL)methoxy]-9H-thioxanthen-9-one
CID 16756917
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
2-[Fluoro(diphenyl)-lambda4-sulfanyl]xanthen-9-one
CID 141072662
Tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
CID 164709217
[4-(4-Iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
CID 164746374
[4-(4-Iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
CID 164746429
Phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 164746505
(9-Oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
CID 164746645

Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The IUPAC name of 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one (CID 146998384) is 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The canonical SMILES for 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one is O=c1c2ccccc2[s+](-c2ccc(OCCOc3c(I)cc(I)cc3I)cc2)c2ccccc12.
What is the InChIKey of 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
The InChIKey is ARNYOPRBPHQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18I3O3S/c28-17-15-22(29)27(23(30)16-17)33-14-13-32-18-9-11-19(12-10-18)34-24-7-3-1-5-20(24)26(31)21-6-2-4-8-25(21)34/h1-12,15-16H,13-14H2/q+1.
What are the key properties of 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one?
10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one has a molecular weight of 803.22 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one is sourced from PubChem (CID 146998384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).