(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate

C16H15FO5S — CID 18082239

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C16H15FO5S/c1-21-15-7-6-11(8-14(15)17)10-22-16(18)12-4-3-5-13(9-12)23(2,19)20/h3-9H,10H2,1-2H3
InChIKeyCOKCDVUSUBZLDJ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.59
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate

(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate (PubChem CID 18082239) has the molecular formula C16H15FO5S and a molecular weight of 338.36 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
PubChem CID18082239
Molecular FormulaC16H15FO5S
Molecular Weight338.36 g/mol
Exact Mass338.06
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C16H15FO5S/c1-21-15-7-6-11(8-14(15)17)10-22-16(18)12-4-3-5-13(9-12)23(2,19)20/h3-9H,10H2,1-2H3
InChIKeyCOKCDVUSUBZLDJ-UHFFFAOYSA-N
XLogP2.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 115279805
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55373203
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate (CID 18082239) is (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate is COc1ccc(COC(=O)c2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate?
The InChIKey is COKCDVUSUBZLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO5S/c1-21-15-7-6-11(8-14(15)17)10-22-16(18)12-4-3-5-13(9-12)23(2,19)20/h3-9H,10H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate has a molecular weight of 338.36 g/mol, XLogP of 2.59, 5 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 3-methylsulfonylbenzoate is sourced from PubChem (CID 18082239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).