lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate

C9H8F3LiO6S — CID 175482452

IUPAClithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
SMILESCOc1ccc(OC(=O)OS(=O)(=O)C(F)(F)F)cc1.[H-].[Li+]
InChIInChI=1S/C9H7F3O6S.Li.H/c1-16-6-2-4-7(5-3-6)17-8(13)18-19(14,15)9(10,11)12;;/h2-5H,1H3;;/q;+1;-1
InChIKeyGRWMYPVXBKZKHO-UHFFFAOYSA-N
MW308.16 g/mol
LogP-0.82
Rot. Bonds3

About lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate

lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate (PubChem CID 175482452) has the molecular formula C9H8F3LiO6S and a molecular weight of 308.16 g/mol. Its IUPAC name is lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namelithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
PubChem CID175482452
Molecular FormulaC9H8F3LiO6S
Molecular Weight308.16 g/mol
Exact Mass308.02
IUPAC Namelithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
SMILESCOc1ccc(OC(=O)OS(=O)(=O)C(F)(F)F)cc1.[H-].[Li+]
InChIInChI=1S/C9H7F3O6S.Li.H/c1-16-6-2-4-7(5-3-6)17-8(13)18-19(14,15)9(10,11)12;;/h2-5H,1H3;;/q;+1;-1
InChIKeyGRWMYPVXBKZKHO-UHFFFAOYSA-N
XLogP-0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;(4-methoxyphenyl) N-(trifluoromethylsulfonyl)carbamate
CID 175482443
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
anisole;2,2,2-trifluoroacetic acid
CID 66633105
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939
[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
CID 139647997
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate?
The IUPAC name of lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate (CID 175482452) is lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate.
What is the SMILES notation for lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate?
The canonical SMILES for lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate is COc1ccc(OC(=O)OS(=O)(=O)C(F)(F)F)cc1.[H-].[Li+].
What is the InChIKey of lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate?
The InChIKey is GRWMYPVXBKZKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O6S.Li.H/c1-16-6-2-4-7(5-3-6)17-8(13)18-19(14,15)9(10,11)12;;/h2-5H,1H3;;/q;+1;-1.
What are the key properties of lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate?
lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate has a molecular weight of 308.16 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate is sourced from PubChem (CID 175482452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).