10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate

C14H10F3IO3S — CID 162412345

IUPAC10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OI1c2ccccc2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H10F3IO3S/c15-14(16,17)22(19,20)21-18-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)18/h1-8H,9H2
InChIKeyNYBFJQJPLPQOIZ-UHFFFAOYSA-N
MW442.20 g/mol
LogP3.92
Rot. Bonds2

About 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate

10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate (PubChem CID 162412345) has the molecular formula C14H10F3IO3S and a molecular weight of 442.20 g/mol. Its IUPAC name is 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate
PubChem CID162412345
Molecular FormulaC14H10F3IO3S
Molecular Weight442.20 g/mol
Exact Mass441.93
IUPAC Name10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OI1c2ccccc2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H10F3IO3S/c15-14(16,17)22(19,20)21-18-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)18/h1-8H,9H2
InChIKeyNYBFJQJPLPQOIZ-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid
CID 90998099
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid
CID 87338293
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;9H-fluorene
CID 159229263
9H-fluorene;2,2,2-trifluoroethanesulfonic acid
CID 160817133
[triphenyl-[triphenyl(trifluoromethylsulfonyloxy)-λ5-phosphanyl]oxy-λ5-phosphanyl] trifluoromethanesulfonate
CID 12027763
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
sulfuric acid;9H-xanthene
CID 69337657
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate?
The IUPAC name of 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate (CID 162412345) is 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate?
The canonical SMILES for 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate is O=S(=O)(OI1c2ccccc2Cc2ccccc21)C(F)(F)F.
What is the InChIKey of 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate?
The InChIKey is NYBFJQJPLPQOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3IO3S/c15-14(16,17)22(19,20)21-18-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)18/h1-8H,9H2.
What are the key properties of 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate?
10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate has a molecular weight of 442.20 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 162412345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).