methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate

C16H19F3O8S — CID 142968349

IUPACmethyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
SMILESC=CCOc1cc(OS(=O)(=O)C(F)(F)F)c(C)c(C)c1C(=O)OC.COC=O
InChIInChI=1S/C14H15F3O6S.C2H4O2/c1-5-6-22-11-7-10(23-24(19,20)14(15,16)17)8(2)9(3)12(11)13(18)21-4;1-4-2-3/h5,7H,1,6H2,2-4H3;2H,1H3
InChIKeyAIDWGZUZGMDOIE-UHFFFAOYSA-N
MW428.38 g/mol
LogP2.67
Rot. Bonds7

About methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate

methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate (PubChem CID 142968349) has the molecular formula C16H19F3O8S and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
PubChem CID142968349
Molecular FormulaC16H19F3O8S
Molecular Weight428.38 g/mol
Exact Mass428.08
IUPAC Namemethyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
SMILESC=CCOc1cc(OS(=O)(=O)C(F)(F)F)c(C)c(C)c1C(=O)OC.COC=O
InChIInChI=1S/C14H15F3O6S.C2H4O2/c1-5-6-22-11-7-10(23-24(19,20)14(15,16)17)8(2)9(3)12(11)13(18)21-4;1-4-2-3/h5,7H,1,6H2,2-4H3;2H,1H3
InChIKeyAIDWGZUZGMDOIE-UHFFFAOYSA-N
XLogP2.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 142962501
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
dimethyl 4-ethenyl-6-hydroxy-3-methylbenzene-1,2-dicarboxylate;dimethyl 4-ethyl-6-hydroxy-3-methylbenzene-1,2-dicarboxylate;dimethyl 5-ethyl-3-hydroxy-6-methyl-4-prop-2-enylbenzene-1,2-dicarboxylate;dimethyl 4-ethyl-3-methyl-6-prop-2-enoxybenzene-1,2-dicarboxylate;dimethyl 4-hydroxy-3-methyl-6-prop-2-enoxybenzene-1,2-dicarboxylate;dimethyl 6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate;dimethyl 3-methyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate;5-ethyl-7-hydroxy-4-methyl-6-prop-2-enyl-3H-2-benzofuran-1-one
CID 159810426
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
methyl 2,3-difluoro-6-prop-2-enoxybenzoate
CID 170553452
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate?
The IUPAC name of methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate (CID 142968349) is methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate.
What is the SMILES notation for methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate?
The canonical SMILES for methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate is C=CCOc1cc(OS(=O)(=O)C(F)(F)F)c(C)c(C)c1C(=O)OC.COC=O.
What is the InChIKey of methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate?
The InChIKey is AIDWGZUZGMDOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O6S.C2H4O2/c1-5-6-22-11-7-10(23-24(19,20)14(15,16)17)8(2)9(3)12(11)13(18)21-4;1-4-2-3/h5,7H,1,6H2,2-4H3;2H,1H3.
What are the key properties of methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate?
methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate has a molecular weight of 428.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate is sourced from PubChem (CID 142968349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).