(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate

C25H15F3O3S — CID 88923382

IUPAC(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccc(-c4ccccc4)cc3c3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-18-11-13-22-21-12-10-17(16-6-2-1-3-7-16)14-23(21)19-8-4-5-9-20(19)24(22)15-18/h1-15H
InChIKeyUFWKMKRCYCZMGO-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.04
Rot. Bonds3

About (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate

(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate (PubChem CID 88923382) has the molecular formula C25H15F3O3S and a molecular weight of 452.45 g/mol. Its IUPAC name is (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
PubChem CID88923382
Molecular FormulaC25H15F3O3S
Molecular Weight452.45 g/mol
Exact Mass452.07
IUPAC Name(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccc(-c4ccccc4)cc3c3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-18-11-13-22-21-12-10-17(16-6-2-1-3-7-16)14-23(21)19-8-4-5-9-20(19)24(22)15-18/h1-15H
InChIKeyUFWKMKRCYCZMGO-UHFFFAOYSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid
CID 159757628
(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
CID 159613857
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 59412889
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765

Frequently Asked Questions

What is the IUPAC name of (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate (CID 88923382) is (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3ccc(-c4ccccc4)cc3c3ccccc3c2c1)C(F)(F)F.
What is the InChIKey of (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate?
The InChIKey is UFWKMKRCYCZMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-18-11-13-22-21-12-10-17(16-6-2-1-3-7-16)14-23(21)19-8-4-5-9-20(19)24(22)15-18/h1-15H.
What are the key properties of (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate?
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate has a molecular weight of 452.45 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyltriphenylen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88923382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).