(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate

C13H10ClF3O3S — CID 174526388

IUPAC(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCc1c(Cl)ccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H10ClF3O3S/c1-2-10-11-5-4-9(7-8(11)3-6-12(10)14)20-21(18,19)13(15,16)17/h3-7H,2H2,1H3
InChIKeyMXOMIANUZBUELJ-UHFFFAOYSA-N
MW338.73 g/mol
LogP4.28
Rot. Bonds3

About (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate

(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 174526388) has the molecular formula C13H10ClF3O3S and a molecular weight of 338.73 g/mol. Its IUPAC name is (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID174526388
Molecular FormulaC13H10ClF3O3S
Molecular Weight338.73 g/mol
Exact Mass338.00
IUPAC Name(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCc1c(Cl)ccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H10ClF3O3S/c1-2-10-11-5-4-9(7-8(11)3-6-12(10)14)20-21(18,19)13(15,16)17/h3-7H,2H2,1H3
InChIKeyMXOMIANUZBUELJ-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate (CID 174526388) is (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate is CCc1c(Cl)ccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is MXOMIANUZBUELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3S/c1-2-10-11-5-4-9(7-8(11)3-6-12(10)14)20-21(18,19)13(15,16)17/h3-7H,2H2,1H3.
What are the key properties of (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate?
(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 338.73 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 174526388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).