lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate

C41H36ClF6LiN2O10S2 — CID 161300365

IUPAClithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate
SMILESC.COC(=O)c1ccc(-c2nc(CCl)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(C)o2)cc1.O=S([O-])c1ccc(C(F)(F)F)cc1.[Li+]
InChIInChI=1S/C20H16F3NO5S.C13H12ClNO3.C7H5F3O2S.CH4.Li/c1-12-17(11-30(26,27)16-9-7-15(8-10-16)20(21,22)23)24-18(29-12)13-3-5-14(6-4-13)19(25)28-2;1-8-11(7-14)15-12(18-8)9-3-5-10(6-4-9)13(16)17-2;8-7(9,10)5-1-3-6(4-2-5)13(11)12;;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-4H,(H,11,12);1H4;/q;;;;+1/p-1
InChIKeyVHNIPUVNHQNDFF-UHFFFAOYSA-M
MW937.26 g/mol
LogP7.19
Rot. Bonds9

About lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate

lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate (PubChem CID 161300365) has the molecular formula C41H36ClF6LiN2O10S2 and a molecular weight of 937.26 g/mol. Its IUPAC name is lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Namelithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate
PubChem CID161300365
Molecular FormulaC41H36ClF6LiN2O10S2
Molecular Weight937.26 g/mol
Exact Mass936.16
IUPAC Namelithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate
SMILESC.COC(=O)c1ccc(-c2nc(CCl)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(C)o2)cc1.O=S([O-])c1ccc(C(F)(F)F)cc1.[Li+]
InChIInChI=1S/C20H16F3NO5S.C13H12ClNO3.C7H5F3O2S.CH4.Li/c1-12-17(11-30(26,27)16-9-7-15(8-10-16)20(21,22)23)24-18(29-12)13-3-5-14(6-4-13)19(25)28-2;1-8-11(7-14)15-12(18-8)9-3-5-10(6-4-9)13(16)17-2;8-7(9,10)5-1-3-6(4-2-5)13(11)12;;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-4H,(H,11,12);1H4;/q;;;;+1/p-1
InChIKeyVHNIPUVNHQNDFF-UHFFFAOYSA-M
XLogP7.19
TPSA178.93 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.26
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate?
The IUPAC name of lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate (CID 161300365) is lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate is C.COC(=O)c1ccc(-c2nc(CCl)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(C)o2)cc1.O=S([O-])c1ccc(C(F)(F)F)cc1.[Li+].
What is the InChIKey of lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate?
The InChIKey is VHNIPUVNHQNDFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F3NO5S.C13H12ClNO3.C7H5F3O2S.CH4.Li/c1-12-17(11-30(26,27)16-9-7-15(8-10-16)20(21,22)23)24-18(29-12)13-3-5-14(6-4-13)19(25)28-2;1-8-11(7-14)15-12(18-8)9-3-5-10(6-4-9)13(16)17-2;8-7(9,10)5-1-3-6(4-2-5)13(11)12;;/h3-10H,11H2,1-2H3;3-6H,7H2,1-2H3;1-4H,(H,11,12);1H4;/q;;;;+1/p-1.
What are the key properties of lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate?
lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate has a molecular weight of 937.26 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 161300365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).