(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C17H17FO4S — CID 2221601

IUPAC(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-13-6-8-15(9-7-13)23(20,21)11-10-17(19)22-12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3
InChIKeyMEPWKOOLZNRMBB-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.04
Rot. Bonds6

About (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2221601) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2221601
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-13-6-8-15(9-7-13)23(20,21)11-10-17(19)22-12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3
InChIKeyMEPWKOOLZNRMBB-UHFFFAOYSA-N
XLogP3.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 2221601) is (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is MEPWKOOLZNRMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-13-6-8-15(9-7-13)23(20,21)11-10-17(19)22-12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 336.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).