methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate

C19H19F3O8S — CID 162008092

IUPACmethyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C)cc1O.COC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S.C9H10O3/c1-6-3-4-7(9(14)17-2)8(5-6)18-19(15,16)10(11,12)13;1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,1-2H3;3-5,10H,1-2H3
InChIKeyYTCLHYHSCKYLIE-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate

methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 162008092) has the molecular formula C19H19F3O8S and a molecular weight of 464.41 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID162008092
Molecular FormulaC19H19F3O8S
Molecular Weight464.41 g/mol
Exact Mass464.08
IUPAC Namemethyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C)cc1O.COC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S.C9H10O3/c1-6-3-4-7(9(14)17-2)8(5-6)18-19(15,16)10(11,12)13;1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,1-2H3;3-5,10H,1-2H3
InChIKeyYTCLHYHSCKYLIE-UHFFFAOYSA-N
XLogP3.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 121442605
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CID 159738220
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 161283144
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 142962501
amino 2-hydroxy-4-methylbenzoate
CID 174368722
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate (CID 162008092) is methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C)cc1O.COC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is YTCLHYHSCKYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S.C9H10O3/c1-6-3-4-7(9(14)17-2)8(5-6)18-19(15,16)10(11,12)13;1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,1-2H3;3-5,10H,1-2H3.
What are the key properties of methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 464.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 162008092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).