[6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C24H16F6O8S2 — CID 135079771

IUPAC[6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4cc(OC)ccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C24H16F6O8S2/c1-35-15-5-7-17-13(11-15)3-9-19(37-39(31,32)23(25,26)27)21(17)22-18-8-6-16(36-2)12-14(18)4-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3
InChIKeyDCCOYMLQZSQGQO-UHFFFAOYSA-N
MW610.51 g/mol
LogP6.13
Rot. Bonds7

About [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 135079771) has the molecular formula C24H16F6O8S2 and a molecular weight of 610.51 g/mol. Its IUPAC name is [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID135079771
Molecular FormulaC24H16F6O8S2
Molecular Weight610.51 g/mol
Exact Mass610.02
IUPAC Name[6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4cc(OC)ccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C24H16F6O8S2/c1-35-15-5-7-17-13(11-15)3-9-19(37-39(31,32)23(25,26)27)21(17)22-18-8-6-16(36-2)12-14(18)4-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3
InChIKeyDCCOYMLQZSQGQO-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 [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 135079771) is [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4cc(OC)ccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is DCCOYMLQZSQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O8S2/c1-35-15-5-7-17-13(11-15)3-9-19(37-39(31,32)23(25,26)27)21(17)22-18-8-6-16(36-2)12-14(18)4-10-20(22)38-40(33,34)24(28,29)30/h3-12H,1-2H3.
What are the key properties of [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-methoxy-1-[6-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 [6-methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135079771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).