(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate

C17H16F2O6S — CID 9096959

IUPAC(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1OC
InChIInChI=1S/C17H16F2O6S/c1-23-14-8-3-11(9-15(14)24-2)10-25-16(20)12-4-6-13(7-5-12)26(21,22)17(18)19/h3-9,17H,10H2,1-2H3
InChIKeyZXSWTJRGNQPUTQ-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.06
Rot. Bonds7

About (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate

(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 9096959) has the molecular formula C17H16F2O6S and a molecular weight of 386.37 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID9096959
Molecular FormulaC17H16F2O6S
Molecular Weight386.37 g/mol
Exact Mass386.06
IUPAC Name(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1OC
InChIInChI=1S/C17H16F2O6S/c1-23-14-8-3-11(9-15(14)24-2)10-25-16(20)12-4-6-13(7-5-12)26(21,22)17(18)19/h3-9,17H,10H2,1-2H3
InChIKeyZXSWTJRGNQPUTQ-UHFFFAOYSA-N
XLogP3.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 55310263
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679711
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
(3-methoxy-4-propoxyphenyl)methyl 4-(methoxymethyl)benzoate
CID 78791179
methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7679809
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
(4-carbamoylphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 26961268
4-(difluoromethylsulfonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 8511792
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 9096959) is (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate is COc1ccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is ZXSWTJRGNQPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O6S/c1-23-14-8-3-11(9-15(14)24-2)10-25-16(20)12-4-6-13(7-5-12)26(21,22)17(18)19/h3-9,17H,10H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 386.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 9096959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).