2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate

C21H23F2N2O10S2+ — CID 159602238

IUPAC2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.COC(=O)c1ccccc1OS(=O)(=O)F.Cc1n(S(=O)(=O)F)cc[n+]1C
InChIInChI=1S/C8H7FO5S.C8H8O3.C5H8FN2O2S/c1-13-8(10)6-4-2-3-5-7(6)14-15(9,11)12;1-11-8(10)6-4-2-3-5-7(6)9;1-5-7(2)3-4-8(5)11(6,9)10/h2-5H,1H3;2-5,9H,1H3;3-4H,1-2H3/q;;+1
InChIKeyMLPYQZICOUJLKR-UHFFFAOYSA-N
MW565.55 g/mol
LogP1.93
Rot. Bonds5

About 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate

2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate (PubChem CID 159602238) has the molecular formula C21H23F2N2O10S2+ and a molecular weight of 565.55 g/mol. Its IUPAC name is 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate
PubChem CID159602238
Molecular FormulaC21H23F2N2O10S2+
Molecular Weight565.55 g/mol
Exact Mass565.08
IUPAC Name2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.COC(=O)c1ccccc1OS(=O)(=O)F.Cc1n(S(=O)(=O)F)cc[n+]1C
InChIInChI=1S/C8H7FO5S.C8H8O3.C5H8FN2O2S/c1-13-8(10)6-4-2-3-5-7(6)14-15(9,11)12;1-11-8(10)6-4-2-3-5-7(6)9;1-5-7(2)3-4-8(5)11(6,9)10/h2-5H,1H3;2-5,9H,1H3;3-4H,1-2H3/q;;+1
InChIKeyMLPYQZICOUJLKR-UHFFFAOYSA-N
XLogP1.93
TPSA159.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate
CID 160612734
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-hydroxybenzoate;urea
CID 174888687
ethane;methyl 2-methoxybenzoate
CID 178037044
2-fluorosulfonyloxybenzoic acid
CID 130224552
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478
methyl 2-hydroxybenzoate;pyrimidine
CID 157250950

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate?
The IUPAC name of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate (CID 159602238) is 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate.
What is the SMILES notation for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate?
The canonical SMILES for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate is COC(=O)c1ccccc1O.COC(=O)c1ccccc1OS(=O)(=O)F.Cc1n(S(=O)(=O)F)cc[n+]1C.
What is the InChIKey of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate?
The InChIKey is MLPYQZICOUJLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO5S.C8H8O3.C5H8FN2O2S/c1-13-8(10)6-4-2-3-5-7(6)14-15(9,11)12;1-11-8(10)6-4-2-3-5-7(6)9;1-5-7(2)3-4-8(5)11(6,9)10/h2-5H,1H3;2-5,9H,1H3;3-4H,1-2H3/q;;+1.
What are the key properties of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate?
2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate has a molecular weight of 565.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate is sourced from PubChem (CID 159602238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).