oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium

C23H16F4IO5S+ — CID 174111238

IUPACoxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium
SMILESO=[S+]c1c(F)c(F)c(Oc2ccc(I)cc2C(=O)OCC23CC4C[C@@H](CC2C4=O)C3)c(F)c1F
InChIInChI=1S/C23H16F4IO5S/c24-15-17(26)21(34-31)18(27)16(25)20(15)33-14-2-1-11(28)5-12(14)22(30)32-8-23-6-9-3-10(7-23)19(29)13(23)4-9/h1-2,5,9-10,13H,3-4,6-8H2/q+1/t9-,10?,13?,23?/m0/s1
InChIKeyIXYFRDLCGKCIEJ-QQBYWJESSA-N
MW607.34 g/mol
LogP5.59
Rot. Bonds6

About oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium

oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium (PubChem CID 174111238) has the molecular formula C23H16F4IO5S+ and a molecular weight of 607.34 g/mol. Its IUPAC name is oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium.

Molecular Properties

Compound Nameoxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium
PubChem CID174111238
Molecular FormulaC23H16F4IO5S+
Molecular Weight607.34 g/mol
Exact Mass606.97
IUPAC Nameoxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium
SMILESO=[S+]c1c(F)c(F)c(Oc2ccc(I)cc2C(=O)OCC23CC4C[C@@H](CC2C4=O)C3)c(F)c1F
InChIInChI=1S/C23H16F4IO5S/c24-15-17(26)21(34-31)18(27)16(25)20(15)33-14-2-1-11(28)5-12(14)22(30)32-8-23-6-9-3-10(7-23)19(29)13(23)4-9/h1-2,5,9-10,13H,3-4,6-8H2/q+1/t9-,10?,13?,23?/m0/s1
InChIKeyIXYFRDLCGKCIEJ-QQBYWJESSA-N
XLogP5.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium?
The IUPAC name of oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium (CID 174111238) is oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium.
What is the SMILES notation for oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium?
The canonical SMILES for oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium is O=[S+]c1c(F)c(F)c(Oc2ccc(I)cc2C(=O)OCC23CC4C[C@@H](CC2C4=O)C3)c(F)c1F.
What is the InChIKey of oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium?
The InChIKey is IXYFRDLCGKCIEJ-QQBYWJESSA-N. The full InChI is InChI=1S/C23H16F4IO5S/c24-15-17(26)21(34-31)18(27)16(25)20(15)33-14-2-1-11(28)5-12(14)22(30)32-8-23-6-9-3-10(7-23)19(29)13(23)4-9/h1-2,5,9-10,13H,3-4,6-8H2/q+1/t9-,10?,13?,23?/m0/s1.
What are the key properties of oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium?
oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium has a molecular weight of 607.34 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium is sourced from PubChem (CID 174111238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).