[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C24H16F6O6S2 — CID 12044581

IUPAC[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C24H16F6O6S2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22/h3-12H,1-2H3
InChIKeyLLTYJRRXXNKHDJ-UHFFFAOYSA-N
MW578.51 g/mol
LogP6.73
Rot. Bonds5

About [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 12044581) has the molecular formula C24H16F6O6S2 and a molecular weight of 578.51 g/mol. Its IUPAC name is [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID12044581
Molecular FormulaC24H16F6O6S2
Molecular Weight578.51 g/mol
Exact Mass578.03
IUPAC Name[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C24H16F6O6S2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22/h3-12H,1-2H3
InChIKeyLLTYJRRXXNKHDJ-UHFFFAOYSA-N
XLogP6.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.73
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 [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 12044581) is [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12.
What is the InChIKey of [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LLTYJRRXXNKHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O6S2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22/h3-12H,1-2H3.
What are the key properties of [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 578.51 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 12044581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).