[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C37H23F9O6S2 — CID 89116649

IUPAC[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C37H23F9O6S2/c1-53(47,48)51-32-16-10-26-18-24(2-4-28(26)20-32)22-6-12-30(13-7-22)34(35(38,39)40,36(41,42)43)31-14-8-23(9-15-31)25-3-5-29-21-33(17-11-27(29)19-25)52-54(49,50)37(44,45)46/h2-21H,1H3
InChIKeyVZACVOAVYVKDBT-UHFFFAOYSA-N
MW798.70 g/mol
LogP10.30
Rot. Bonds8

About [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 89116649) has the molecular formula C37H23F9O6S2 and a molecular weight of 798.70 g/mol. Its IUPAC name is [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID89116649
Molecular FormulaC37H23F9O6S2
Molecular Weight798.70 g/mol
Exact Mass798.08
IUPAC Name[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C37H23F9O6S2/c1-53(47,48)51-32-16-10-26-18-24(2-4-28(26)20-32)22-6-12-30(13-7-22)34(35(38,39)40,36(41,42)43)31-14-8-23(9-15-31)25-3-5-29-21-33(17-11-27(29)19-25)52-54(49,50)37(44,45)46/h2-21H,1H3
InChIKeyVZACVOAVYVKDBT-UHFFFAOYSA-N
XLogP10.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.70
LogP ≤ 510.30
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'}

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Related Compounds

(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
2'-Diphenylphosphinyl-2-trifluoromethanesulfonyloxy-1,1'-binaphthyl
CID 10438576
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
Benzo(a)pyrenyl-9-sulfate
CID 149850
[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
CID 484410
[5,5,8,8-Tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
CID 10501390
[3-(3-Methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate
CID 15213978
[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[2-(4-Fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 54671775

Frequently Asked Questions

What is the IUPAC name of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 89116649) is [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate is CS(=O)(=O)Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is VZACVOAVYVKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23F9O6S2/c1-53(47,48)51-32-16-10-26-18-24(2-4-28(26)20-32)22-6-12-30(13-7-22)34(35(38,39)40,36(41,42)43)31-14-8-23(9-15-31)25-3-5-29-21-33(17-11-27(29)19-25)52-54(49,50)37(44,45)46/h2-21H,1H3.
What are the key properties of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 798.70 g/mol, XLogP of 10.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89116649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).