[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C22H20F6O6S2 — CID 10940685

IUPAC[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1-c1c(OS(=O)(=O)C(F)(F)F)ccc3c1CCCC3)CCCC2)C(F)(F)F
InChIInChI=1S/C22H20F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h9-12H,1-8H2
InChIKeyOVZQCLUCXHVUAD-UHFFFAOYSA-N
MW558.52 g/mol
LogP5.57
Rot. Bonds5

About [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10940685) has the molecular formula C22H20F6O6S2 and a molecular weight of 558.52 g/mol. Its IUPAC name is [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10940685
Molecular FormulaC22H20F6O6S2
Molecular Weight558.52 g/mol
Exact Mass558.06
IUPAC Name[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1-c1c(OS(=O)(=O)C(F)(F)F)ccc3c1CCCC3)CCCC2)C(F)(F)F
InChIInChI=1S/C22H20F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h9-12H,1-8H2
InChIKeyOVZQCLUCXHVUAD-UHFFFAOYSA-N
XLogP5.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.57
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 [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 10940685) is [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1-c1c(OS(=O)(=O)C(F)(F)F)ccc3c1CCCC3)CCCC2)C(F)(F)F.
What is the InChIKey of [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OVZQCLUCXHVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h9-12H,1-8H2.
What are the key properties of [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 558.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10940685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).