7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

C22H8F4O2P2S4 — CID 102194440

IUPAC7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2c(F)c(F)c(P3(=O)c4ccsc4-c4sccc43)c(F)c2F)c2ccsc2-c2sccc21
InChIInChI=1S/C22H8F4O2P2S4/c23-13-15(25)18(30(28)11-3-7-33-21(11)22-12(30)4-8-34-22)16(26)14(24)17(13)29(27)9-1-5-31-19(9)20-10(29)2-6-32-20/h1-8H
InChIKeyVIJMHQICELJQRZ-UHFFFAOYSA-N
MW570.51 g/mol
LogP5.73
Rot. Bonds2

About 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (PubChem CID 102194440) has the molecular formula C22H8F4O2P2S4 and a molecular weight of 570.51 g/mol. Its IUPAC name is 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.

Molecular Properties

Compound Name7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
PubChem CID102194440
Molecular FormulaC22H8F4O2P2S4
Molecular Weight570.51 g/mol
Exact Mass569.88
IUPAC Name7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2c(F)c(F)c(P3(=O)c4ccsc4-c4sccc43)c(F)c2F)c2ccsc2-c2sccc21
InChIInChI=1S/C22H8F4O2P2S4/c23-13-15(25)18(30(28)11-3-7-33-21(11)22-12(30)4-8-34-22)16(26)14(24)17(13)29(27)9-1-5-31-19(9)20-10(29)2-6-32-20/h1-8H
InChIKeyVIJMHQICELJQRZ-UHFFFAOYSA-N
XLogP5.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The IUPAC name of 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (CID 102194440) is 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.
What is the SMILES notation for 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The canonical SMILES for 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is O=P1(c2c(F)c(F)c(P3(=O)c4ccsc4-c4sccc43)c(F)c2F)c2ccsc2-c2sccc21.
What is the InChIKey of 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The InChIKey is VIJMHQICELJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F4O2P2S4/c23-13-15(25)18(30(28)11-3-7-33-21(11)22-12(30)4-8-34-22)16(26)14(24)17(13)29(27)9-1-5-31-19(9)20-10(29)2-6-32-20/h1-8H.
What are the key properties of 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide has a molecular weight of 570.51 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3,5,6-tetrafluoro-4-(7-oxo-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenyl]-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is sourced from PubChem (CID 102194440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).