[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C24H16F6O8S2 — CID 23024166

IUPAC[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2ccc(OS(=O)(=O)C(F)(F)F)c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccc(OC)cc34)c2c1
InChIInChI=1S/C24H16F6O8S2/c1-35-15-7-3-13-5-9-19(37-39(31,32)23(25,26)27)21(17(13)11-15)22-18-12-16(36-2)8-4-14(18)6-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3
InChIKeyGRJZQAIVGJXOBW-UHFFFAOYSA-N
MW610.51 g/mol
LogP6.13
Rot. Bonds7

About [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 23024166) has the molecular formula C24H16F6O8S2 and a molecular weight of 610.51 g/mol. Its IUPAC name is [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID23024166
Molecular FormulaC24H16F6O8S2
Molecular Weight610.51 g/mol
Exact Mass610.02
IUPAC Name[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2ccc(OS(=O)(=O)C(F)(F)F)c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccc(OC)cc34)c2c1
InChIInChI=1S/C24H16F6O8S2/c1-35-15-7-3-13-5-9-19(37-39(31,32)23(25,26)27)21(17(13)11-15)22-18-12-16(36-2)8-4-14(18)6-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3
InChIKeyGRJZQAIVGJXOBW-UHFFFAOYSA-N
XLogP6.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 23024166) is [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COc1ccc2ccc(OS(=O)(=O)C(F)(F)F)c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccc(OC)cc34)c2c1.
What is the InChIKey of [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is GRJZQAIVGJXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O8S2/c1-35-15-7-3-13-5-9-19(37-39(31,32)23(25,26)27)21(17(13)11-15)22-18-12-16(36-2)8-4-14(18)6-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3.
What are the key properties of [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 610.51 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23024166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).