methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate

C16H14F2O7S — CID 7679809

IUPACmethyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)oc1C
InChIInChI=1S/C16H14F2O7S/c1-9-13(15(20)23-2)7-11(25-9)8-24-14(19)10-3-5-12(6-4-10)26(21,22)16(17)18/h3-7,16H,8H2,1-2H3
InChIKeyLTVISGSTEMEMSY-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.73
Rot. Bonds6

About methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 7679809) has the molecular formula C16H14F2O7S and a molecular weight of 388.34 g/mol. Its IUPAC name is methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID7679809
Molecular FormulaC16H14F2O7S
Molecular Weight388.34 g/mol
Exact Mass388.04
IUPAC Namemethyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)oc1C
InChIInChI=1S/C16H14F2O7S/c1-9-13(15(20)23-2)7-11(25-9)8-24-14(19)10-3-5-12(6-4-10)26(21,22)16(17)18/h3-7,16H,8H2,1-2H3
InChIKeyLTVISGSTEMEMSY-UHFFFAOYSA-N
XLogP2.73
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 2-methyl-5-[[4-(trifluoromethoxy)benzoyl]oxymethyl]furan-3-carboxylate
CID 2097734
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 2-methyl-5-[[4-(5-methylpyrazol-1-yl)benzoyl]oxymethyl]furan-3-carboxylate
CID 8553043
methyl 5-[(4-methoxycarbonylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 9019518
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888
methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
CID 9491362
N'-[4-(difluoromethylsulfonyl)benzoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 8502793
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
methyl 5-[(4-acetylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 78767749
methyl 5-[(3-hydroxynaphthalene-2-carbonyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7812111
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 1H-indole-2-carboxylate
CID 7722921

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate (CID 7679809) is methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)oc1C.
What is the InChIKey of methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is LTVISGSTEMEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O7S/c1-9-13(15(20)23-2)7-11(25-9)8-24-14(19)10-3-5-12(6-4-10)26(21,22)16(17)18/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 388.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).