3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide

C21H13FO2S — CID 163716297

IUPAC3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide
SMILESO=S1(=O)c2ccccc2C2=C(c3ccc(F)cc3)C2c2ccccc21
InChIInChI=1S/C21H13FO2S/c22-14-11-9-13(10-12-14)19-20-15-5-1-3-7-17(15)25(23,24)18-8-4-2-6-16(18)21(19)20/h1-12,20H
InChIKeyKNQPVWICMXEBJW-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.68
Rot. Bonds1

About 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide

3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide (PubChem CID 163716297) has the molecular formula C21H13FO2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide
PubChem CID163716297
Molecular FormulaC21H13FO2S
Molecular Weight348.40 g/mol
Exact Mass348.06
IUPAC Name3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide
SMILESO=S1(=O)c2ccccc2C2=C(c3ccc(F)cc3)C2c2ccccc21
InChIInChI=1S/C21H13FO2S/c22-14-11-9-13(10-12-14)19-20-15-5-1-3-7-17(15)25(23,24)18-8-4-2-6-16(18)21(19)20/h1-12,20H
InChIKeyKNQPVWICMXEBJW-UHFFFAOYSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide with MolForge

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Related Compounds

3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
CID 147206172
4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572110
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CID 140910741
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CID 158868960
2-(4-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 148523872
3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
CID 12747549
3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol
CID 123819802
3lambda6,10lambda6-dithiahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),4,6,8,13,15,17,19,21,23-decaene 3,3,10,10-tetraoxide
CID 10971532
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
bis[2-(4-fluorophenyl)phenyl]methanone
CID 141033453
4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
CID 102134075
2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide
CID 171383098

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide?
The IUPAC name of 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide (CID 163716297) is 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide.
What is the SMILES notation for 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide?
The canonical SMILES for 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide is O=S1(=O)c2ccccc2C2=C(c3ccc(F)cc3)C2c2ccccc21.
What is the InChIKey of 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide?
The InChIKey is KNQPVWICMXEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO2S/c22-14-11-9-13(10-12-14)19-20-15-5-1-3-7-17(15)25(23,24)18-8-4-2-6-16(18)21(19)20/h1-12,20H.
What are the key properties of 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide?
3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide has a molecular weight of 348.40 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2,5,7,9,12,14-heptaene 11,11-dioxide is sourced from PubChem (CID 163716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).