[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate

C29H20F6O6S2 — CID 22572296

IUPAC[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H20F6O6S2/c1-17-15-19(11-13-25(17)40-42(36,37)28(30,31)32)27(23-9-5-3-7-21(23)22-8-4-6-10-24(22)27)20-12-14-26(18(2)16-20)41-43(38,39)29(33,34)35/h3-16H,1-2H3
InChIKeyYILNNGAZCBPAML-UHFFFAOYSA-N
MW642.60 g/mol
LogP7.12
Rot. Bonds6

About [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate

[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22572296) has the molecular formula C29H20F6O6S2 and a molecular weight of 642.60 g/mol. Its IUPAC name is [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
PubChem CID22572296
Molecular FormulaC29H20F6O6S2
Molecular Weight642.60 g/mol
Exact Mass642.06
IUPAC Name[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H20F6O6S2/c1-17-15-19(11-13-25(17)40-42(36,37)28(30,31)32)27(23-9-5-3-7-21(23)22-8-4-6-10-24(22)27)20-12-14-26(18(2)16-20)41-43(38,39)29(33,34)35/h3-16H,1-2H3
InChIKeyYILNNGAZCBPAML-UHFFFAOYSA-N
XLogP7.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 57.12
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 [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (CID 22572296) is [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is Cc1cc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is YILNNGAZCBPAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6O6S2/c1-17-15-19(11-13-25(17)40-42(36,37)28(30,31)32)27(23-9-5-3-7-21(23)22-8-4-6-10-24(22)27)20-12-14-26(18(2)16-20)41-43(38,39)29(33,34)35/h3-16H,1-2H3.
What are the key properties of [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
[2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 642.60 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[9-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22572296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).