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

C25H22F6O8S2 — CID 138963309

IUPAC[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c32)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2C=O
InChIInChI=1S/C25H22F6O8S2/c1-21(2)11-23(19-13(9-32)17(7-5-15(19)21)38-40(34,35)24(26,27)28)12-22(3,4)16-6-8-18(14(10-33)20(16)23)39-41(36,37)25(29,30)31/h5-10H,11-12H2,1-4H3
InChIKeyJPIFCSVKXXPNLG-UHFFFAOYSA-N
MW628.57 g/mol
LogP5.42
Rot. Bonds6

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

[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate (PubChem CID 138963309) has the molecular formula C25H22F6O8S2 and a molecular weight of 628.57 g/mol. Its IUPAC name is [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
PubChem CID138963309
Molecular FormulaC25H22F6O8S2
Molecular Weight628.57 g/mol
Exact Mass628.07
IUPAC Name[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c32)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2C=O
InChIInChI=1S/C25H22F6O8S2/c1-21(2)11-23(19-13(9-32)17(7-5-15(19)21)38-40(34,35)24(26,27)28)12-22(3,4)16-6-8-18(14(10-33)20(16)23)39-41(36,37)25(29,30)31/h5-10H,11-12H2,1-4H3
InChIKeyJPIFCSVKXXPNLG-UHFFFAOYSA-N
XLogP5.42
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 55.42
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'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate (CID 138963309) is [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate is CC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c32)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2C=O.
What is the InChIKey of [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
The InChIKey is JPIFCSVKXXPNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6O8S2/c1-21(2)11-23(19-13(9-32)17(7-5-15(19)21)38-40(34,35)24(26,27)28)12-22(3,4)16-6-8-18(14(10-33)20(16)23)39-41(36,37)25(29,30)31/h5-10H,11-12H2,1-4H3.
What are the key properties of [4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate?
[4,4'-diformyl-1,1,1',1'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate has a molecular weight of 628.57 g/mol, XLogP of 5.42, 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'-tetramethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138963309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).