benzyl 3-(4-methylphenyl)sulfonylpropanoate

C17H18O4S — CID 891523

IUPACbenzyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-7-9-16(10-8-14)22(19,20)12-11-17(18)21-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyNVGAVEIFMJRLQQ-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.90
Rot. Bonds6

About benzyl 3-(4-methylphenyl)sulfonylpropanoate

benzyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 891523) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is benzyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID891523
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namebenzyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-7-9-16(10-8-14)22(19,20)12-11-17(18)21-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyNVGAVEIFMJRLQQ-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of benzyl 3-(4-methylphenyl)sulfonylpropanoate (CID 891523) is benzyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for benzyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for benzyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is NVGAVEIFMJRLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-14-7-9-16(10-8-14)22(19,20)12-11-17(18)21-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of benzyl 3-(4-methylphenyl)sulfonylpropanoate?
benzyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 891523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).