benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate

C23H21FO4S — CID 58525990

IUPACbenzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)[C@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21FO4S/c1-17-7-13-21(14-8-17)29(26,27)22(15-18-9-11-20(24)12-10-18)23(25)28-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3/t22-/m1/s1
InChIKeyDKZNZIFYCXGZNH-JOCHJYFZSA-N
MW412.48 g/mol
LogP4.26
Rot. Bonds7

About benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate

benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate (PubChem CID 58525990) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
PubChem CID58525990
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Namebenzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)[C@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21FO4S/c1-17-7-13-21(14-8-17)29(26,27)22(15-18-9-11-20(24)12-10-18)23(25)28-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3/t22-/m1/s1
InChIKeyDKZNZIFYCXGZNH-JOCHJYFZSA-N
XLogP4.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate (CID 58525990) is benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)[C@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DKZNZIFYCXGZNH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-17-7-13-21(14-8-17)29(26,27)22(15-18-9-11-20(24)12-10-18)23(25)28-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3/t22-/m1/s1.
What are the key properties of benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate?
benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 412.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 58525990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).