2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium

C20H12F5S+ — CID 159769621

IUPAC2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium
SMILESCc1ccc2c(c1)c1cc(C)ccc1[s+]2-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F5S/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)26(13)20-18(24)16(22)15(21)17(23)19(20)25/h3-8H,1-2H3/q+1
InChIKeyNFYJMOIYLHDGSM-UHFFFAOYSA-N
MW379.37 g/mol
LogP7.04
Rot. Bonds1

About 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium

2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium (PubChem CID 159769621) has the molecular formula C20H12F5S+ and a molecular weight of 379.37 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium
PubChem CID159769621
Molecular FormulaC20H12F5S+
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC Name2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium
SMILESCc1ccc2c(c1)c1cc(C)ccc1[s+]2-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F5S/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)26(13)20-18(24)16(22)15(21)17(23)19(20)25/h3-8H,1-2H3/q+1
InChIKeyNFYJMOIYLHDGSM-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate
CID 162318846
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CID 140660906
2,9-dimethylbenzo[c]cinnoline
CID 14472808
1,2,3,4,5-pentafluoro-6-(2-fluoro-5-methylphenyl)benzene
CID 134617358
2,3-difluoro-1,4-dimethylbenzene;2-fluoro-1,4-dimethylbenzene
CID 90931442
9-iodo-3,6-dimethylcarbazole
CID 129082868
3-chloro-1-fluoro-2,7-dimethylnaphthalene
CID 146207185
3-[(3,4-difluoro-6-methylnaphthalen-2-yl)methyl]-1,2-difluoro-7-methylnaphthalene
CID 156721399
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
2,7-dimethyltriphenylene
CID 23261750
1-fluoro-2,7-dimethylphenanthrene
CID 21032854
2,3-difluoro-6-methyl-1-benzothiophene
CID 129075425

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium?
The IUPAC name of 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium (CID 159769621) is 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium.
What is the SMILES notation for 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium?
The canonical SMILES for 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium is Cc1ccc2c(c1)c1cc(C)ccc1[s+]2-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium?
The InChIKey is NFYJMOIYLHDGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5S/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)26(13)20-18(24)16(22)15(21)17(23)19(20)25/h3-8H,1-2H3/q+1.
What are the key properties of 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium?
2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium has a molecular weight of 379.37 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium is sourced from PubChem (CID 159769621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).