(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate

C13H8ClF6O7S2- — CID 22131341

IUPAC(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESCOc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8ClF3O4S.CHF3O3S/c1-19-8-3-4-9-7(6-8)2-5-10(11(9)13)20-21(17,18)12(14,15)16;2-1(3,4)8(5,6)7/h2-6H,1H3;(H,5,6,7)/p-1
InChIKeyDUTXMKXEPZEPBM-UHFFFAOYSA-M
MW489.78 g/mol
LogP3.78
Rot. Bonds3

About (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate

(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate (PubChem CID 22131341) has the molecular formula C13H8ClF6O7S2- and a molecular weight of 489.78 g/mol. Its IUPAC name is (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
PubChem CID22131341
Molecular FormulaC13H8ClF6O7S2-
Molecular Weight489.78 g/mol
Exact Mass488.93
IUPAC Name(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESCOc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8ClF3O4S.CHF3O3S/c1-19-8-3-4-9-7(6-8)2-5-10(11(9)13)20-21(17,18)12(14,15)16;2-1(3,4)8(5,6)7/h2-6H,1H3;(H,5,6,7)/p-1
InChIKeyDUTXMKXEPZEPBM-UHFFFAOYSA-M
XLogP3.78
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 158065185
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate
CID 11091896
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate
CID 174526388
[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
CID 171446907
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526

Frequently Asked Questions

What is the IUPAC name of (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate?
The IUPAC name of (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate (CID 22131341) is (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate.
What is the SMILES notation for (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate?
The canonical SMILES for (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate is COc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate?
The InChIKey is DUTXMKXEPZEPBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8ClF3O4S.CHF3O3S/c1-19-8-3-4-9-7(6-8)2-5-10(11(9)13)20-21(17,18)12(14,15)16;2-1(3,4)8(5,6)7/h2-6H,1H3;(H,5,6,7)/p-1.
What are the key properties of (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate?
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate has a molecular weight of 489.78 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 22131341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).