[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate

C31H24F6O6S2 — CID 22572348

IUPAC[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(C2(c3cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H24F6O6S2/c1-17-13-21(14-18(2)27(17)42-44(38,39)30(32,33)34)29(25-11-7-5-9-23(25)24-10-6-8-12-26(24)29)22-15-19(3)28(20(4)16-22)43-45(40,41)31(35,36)37/h5-16H,1-4H3
InChIKeyWTIHRLYPWISVHQ-UHFFFAOYSA-N
MW670.65 g/mol
LogP7.74
Rot. Bonds6

About [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate

[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 22572348) has the molecular formula C31H24F6O6S2 and a molecular weight of 670.65 g/mol. Its IUPAC name is [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate
PubChem CID22572348
Molecular FormulaC31H24F6O6S2
Molecular Weight670.65 g/mol
Exact Mass670.09
IUPAC Name[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(C2(c3cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H24F6O6S2/c1-17-13-21(14-18(2)27(17)42-44(38,39)30(32,33)34)29(25-11-7-5-9-23(25)24-10-6-8-12-26(24)29)22-15-19(3)28(20(4)16-22)43-45(40,41)31(35,36)37/h5-16H,1-4H3
InChIKeyWTIHRLYPWISVHQ-UHFFFAOYSA-N
XLogP7.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 57.74
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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Frequently Asked Questions

What is the IUPAC name of [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate (CID 22572348) is [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate is Cc1cc(C2(c3cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is WTIHRLYPWISVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6O6S2/c1-17-13-21(14-18(2)27(17)42-44(38,39)30(32,33)34)29(25-11-7-5-9-23(25)24-10-6-8-12-26(24)29)22-15-19(3)28(20(4)16-22)43-45(40,41)31(35,36)37/h5-16H,1-4H3.
What are the key properties of [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate?
[4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 670.65 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]-2,6-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22572348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).