(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate

C17H17FO5S — CID 7752969

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H17FO5S/c1-22-16-8-5-13(9-15(16)18)10-23-17(19)14-6-3-12(4-7-14)11-24(2,20)21/h3-9H,10-11H2,1-2H3
InChIKeyGDWNAJVZPPWHMX-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.74
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate

(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752969) has the molecular formula C17H17FO5S and a molecular weight of 352.38 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID7752969
Molecular FormulaC17H17FO5S
Molecular Weight352.38 g/mol
Exact Mass352.08
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H17FO5S/c1-22-16-8-5-13(9-15(16)18)10-23-17(19)14-6-3-12(4-7-14)11-24(2,20)21/h3-9H,10-11H2,1-2H3
InChIKeyGDWNAJVZPPWHMX-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
(3-fluoro-4-methoxyphenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8553467
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate (CID 7752969) is (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate is COc1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is GDWNAJVZPPWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5S/c1-22-16-8-5-13(9-15(16)18)10-23-17(19)14-6-3-12(4-7-14)11-24(2,20)21/h3-9H,10-11H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 352.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).