[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate

C27H26F6O8S2 — CID 154708475

IUPAC[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
SMILESCc1cc2c(c(C=O)c1OS(=O)(=O)C(F)(F)F)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OS(=O)(=O)C(F)(F)F)c(C=O)c21
InChIInChI=1S/C27H26F6O8S2/c1-13-7-17-19(15(9-34)21(13)40-42(36,37)26(28,29)30)25(11-23(17,3)4)12-24(5,6)18-8-14(2)22(16(10-35)20(18)25)41-43(38,39)27(31,32)33/h7-10H,11-12H2,1-6H3
InChIKeyRUPYPQBCTPFXEO-UHFFFAOYSA-N
MW656.62 g/mol
LogP6.03
Rot. Bonds6

About [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate

[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate (PubChem CID 154708475) has the molecular formula C27H26F6O8S2 and a molecular weight of 656.62 g/mol. Its IUPAC name is [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
PubChem CID154708475
Molecular FormulaC27H26F6O8S2
Molecular Weight656.62 g/mol
Exact Mass656.10
IUPAC Name[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
SMILESCc1cc2c(c(C=O)c1OS(=O)(=O)C(F)(F)F)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OS(=O)(=O)C(F)(F)F)c(C=O)c21
InChIInChI=1S/C27H26F6O8S2/c1-13-7-17-19(15(9-34)21(13)40-42(36,37)26(28,29)30)25(11-23(17,3)4)12-24(5,6)18-8-14(2)22(16(10-35)20(18)25)41-43(38,39)27(31,32)33/h7-10H,11-12H2,1-6H3
InChIKeyRUPYPQBCTPFXEO-UHFFFAOYSA-N
XLogP6.03
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate (CID 154708475) is [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate is Cc1cc2c(c(C=O)c1OS(=O)(=O)C(F)(F)F)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OS(=O)(=O)C(F)(F)F)c(C=O)c21.
What is the InChIKey of [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The InChIKey is RUPYPQBCTPFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O8S2/c1-13-7-17-19(15(9-34)21(13)40-42(36,37)26(28,29)30)25(11-23(17,3)4)12-24(5,6)18-8-14(2)22(16(10-35)20(18)25)41-43(38,39)27(31,32)33/h7-10H,11-12H2,1-6H3.
What are the key properties of [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate has a molecular weight of 656.62 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).