1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate

C23H15Cl4F3O6S — CID 158065185

IUPAC1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(Cl)c(O)ccc2c1Cl.COc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C12H7Cl2F3O4S.C11H8Cl2O2/c1-20-8-4-2-7-6(10(8)13)3-5-9(11(7)14)21-22(18,19)12(15,16)17;1-15-9-5-3-6-7(11(9)13)2-4-8(14)10(6)12/h2-5H,1H3;2-5,14H,1H3
InChIKeyFLDFUSQDXBNNFL-UHFFFAOYSA-N
MW618.24 g/mol
LogP8.24
Rot. Bonds4

About 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate

1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 158065185) has the molecular formula C23H15Cl4F3O6S and a molecular weight of 618.24 g/mol. Its IUPAC name is 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID158065185
Molecular FormulaC23H15Cl4F3O6S
Molecular Weight618.24 g/mol
Exact Mass615.93
IUPAC Name1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(Cl)c(O)ccc2c1Cl.COc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C12H7Cl2F3O4S.C11H8Cl2O2/c1-20-8-4-2-7-6(10(8)13)3-5-9(11(7)14)21-22(18,19)12(15,16)17;1-15-9-5-3-6-7(11(9)13)2-4-8(14)10(6)12/h2-5H,1H3;2-5,14H,1H3
InChIKeyFLDFUSQDXBNNFL-UHFFFAOYSA-N
XLogP8.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.24
LogP ≤ 58.24
H-Bond Donors ≤ 51
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 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate (CID 158065185) is 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate is COc1ccc2c(Cl)c(O)ccc2c1Cl.COc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is FLDFUSQDXBNNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3O4S.C11H8Cl2O2/c1-20-8-4-2-7-6(10(8)13)3-5-9(11(7)14)21-22(18,19)12(15,16)17;1-15-9-5-3-6-7(11(9)13)2-4-8(14)10(6)12/h2-5H,1H3;2-5,14H,1H3.
What are the key properties of 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 618.24 g/mol, XLogP of 8.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158065185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).