(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C18H19FO5S — CID 7168619

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C18H19FO5S/c1-13-3-6-15(7-4-13)25(21,22)10-9-18(20)24-12-14-5-8-17(23-2)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyWEMOZXXKVUNAPF-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.05
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168619) has the molecular formula C18H19FO5S and a molecular weight of 366.41 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168619
Molecular FormulaC18H19FO5S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C18H19FO5S/c1-13-3-6-15(7-4-13)25(21,22)10-9-18(20)24-12-14-5-8-17(23-2)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyWEMOZXXKVUNAPF-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 7168619) is (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is WEMOZXXKVUNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S/c1-13-3-6-15(7-4-13)25(21,22)10-9-18(20)24-12-14-5-8-17(23-2)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(3-fluoro-4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 366.41 g/mol, XLogP of 3.05, 7 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-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).