methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C27H27F3O10S — CID 159265544

IUPACmethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1
InChIInChI=1S/C14H13F3O6S.C13H14O4/c1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9;1-16-13(15)10-2-3-12(14)11(8-10)9-4-6-17-7-5-9/h2-4,8H,5-7H2,1H3;2-4,8,14H,5-7H2,1H3
InChIKeyKXAYYNFKRAZVJX-UHFFFAOYSA-N
MW600.56 g/mol
LogP4.49
Rot. Bonds6

About methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159265544) has the molecular formula C27H27F3O10S and a molecular weight of 600.56 g/mol. Its IUPAC name is methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159265544
Molecular FormulaC27H27F3O10S
Molecular Weight600.56 g/mol
Exact Mass600.13
IUPAC Namemethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1
InChIInChI=1S/C14H13F3O6S.C13H14O4/c1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9;1-16-13(15)10-2-3-12(14)11(8-10)9-4-6-17-7-5-9/h2-4,8H,5-7H2,1H3;2-4,8,14H,5-7H2,1H3
InChIKeyKXAYYNFKRAZVJX-UHFFFAOYSA-N
XLogP4.49
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Benzoic acid, 3,5-dipropyl-4-hydroxy-, ethyl ester
CID 57881
1,3-Phenylenebis(methylene) bis(3-fluoro-4-hydroxybenzoate)
CID 122173996
Methyl 4-hydroxy-3-(3'-methyl-2'-butenyl)benzoate
CID 127925
methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate
CID 155542456
Ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
CID 14485964
3-[[2-Methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 155153941
3-Methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 155154251
Benzoic acid, 3,5-diallyl-4-hydroxy-, ethyl ester
CID 57766
3-[[3-(2-Carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid
CID 14739683
3-[1-[3-(2-Carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid
CID 14739687
3-Methylbenzyl 4''''-Hydroxybenzoate
CID 44587286
Polyphenol 13b
CID 46907132

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 159265544) is methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(O)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1.
What is the InChIKey of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is KXAYYNFKRAZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O6S.C13H14O4/c1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9;1-16-13(15)10-2-3-12(14)11(8-10)9-4-6-17-7-5-9/h2-4,8H,5-7H2,1H3;2-4,8,14H,5-7H2,1H3.
What are the key properties of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 600.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159265544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).