methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate

C17H18O4S — CID 13285174

IUPACmethyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-13-8-10-15(11-9-13)22(19,20)16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyUITMGPLUYTZFGJ-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate

methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate (PubChem CID 13285174) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate
PubChem CID13285174
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-13-8-10-15(11-9-13)22(19,20)16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyUITMGPLUYTZFGJ-UHFFFAOYSA-N
XLogP2.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate (CID 13285174) is methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate?
The InChIKey is UITMGPLUYTZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-8-10-15(11-9-13)22(19,20)16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate?
methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-3-phenylpropanoate is sourced from PubChem (CID 13285174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).