[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate

C30H22F6O6S2 — CID 71813894

IUPAC[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C30H22F6O6S2/c31-29(32,33)43(37,38)41-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(16-12-24)42-44(39,40)30(34,35)36/h1-2,5-6,9-18H,3-4,7-8H2
InChIKeyUBMYPRYTVIBUIL-UHFFFAOYSA-N
MW656.62 g/mol
LogP7.36
Rot. Bonds6

About [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate

[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate (PubChem CID 71813894) has the molecular formula C30H22F6O6S2 and a molecular weight of 656.62 g/mol. Its IUPAC name is [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate
PubChem CID71813894
Molecular FormulaC30H22F6O6S2
Molecular Weight656.62 g/mol
Exact Mass656.08
IUPAC Name[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C30H22F6O6S2/c31-29(32,33)43(37,38)41-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(16-12-24)42-44(39,40)30(34,35)36/h1-2,5-6,9-18H,3-4,7-8H2
InChIKeyUBMYPRYTVIBUIL-UHFFFAOYSA-N
XLogP7.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
2-(1-Naphthyl)-1,1'-biphenyl-3-ol trifluoromethanesulfonate
CID 10982848
Phenanthren-9-yl trifluoromethanesulfonate
CID 14174947
(R)-(-)-1,1'-Bi-2-naphthyl dimethanesulfonate
CID 15258354
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
CID 57587335
[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
Trifluoromethanesulfonic acid 1,1'-binaphthalen-8-yl ester
CID 10092492
[1-[2-(Trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 10940685
Trifluoromethanesulfonic acid 1-anthryl ester
CID 11232623
(aR)-2'-(Trifluoromethylsulfonyloxy)-1,1'-binaphthalene-2-ol
CID 11668881
(R)-2,2'-dimethyl-[1,1'-binaphthalene]-3,3'-diyl bis(trifluoromethanesulfonate)
CID 12044581
[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 14506823

Frequently Asked Questions

What is the IUPAC name of [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate (CID 71813894) is [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)c2)CC3)cc1)C(F)(F)F.
What is the InChIKey of [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UBMYPRYTVIBUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O6S2/c31-29(32,33)43(37,38)41-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(16-12-24)42-44(39,40)30(34,35)36/h1-2,5-6,9-18H,3-4,7-8H2.
What are the key properties of [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate?
[4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 656.62 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[11-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 71813894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).