(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate

C12H9F4NO3S — CID 158149698

IUPAC(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESN#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)CCC2
InChIInChI=1S/C12H9F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h4-5,10H,1-3H2
InChIKeyRLXQJVWSLJECOV-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.94
Rot. Bonds2

About (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate

(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 158149698) has the molecular formula C12H9F4NO3S and a molecular weight of 323.27 g/mol. Its IUPAC name is (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID158149698
Molecular FormulaC12H9F4NO3S
Molecular Weight323.27 g/mol
Exact Mass323.02
IUPAC Name(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESN#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)CCC2
InChIInChI=1S/C12H9F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h4-5,10H,1-3H2
InChIKeyRLXQJVWSLJECOV-UHFFFAOYSA-N
XLogP2.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate (CID 158149698) is (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate is N#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)CCC2.
What is the InChIKey of (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is RLXQJVWSLJECOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h4-5,10H,1-3H2.
What are the key properties of (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate?
(8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 323.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-cyano-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).