benzyl 2-(3-methylsulfonylphenyl)propanoate

C17H18O4S — CID 155444824

IUPACbenzyl 2-(3-methylsulfonylphenyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18O4S/c1-13(15-9-6-10-16(11-15)22(2,19)20)17(18)21-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyULNPCGDWKFALEQ-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.94
Rot. Bonds5

About benzyl 2-(3-methylsulfonylphenyl)propanoate

benzyl 2-(3-methylsulfonylphenyl)propanoate (PubChem CID 155444824) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is benzyl 2-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(3-methylsulfonylphenyl)propanoate
PubChem CID155444824
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namebenzyl 2-(3-methylsulfonylphenyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18O4S/c1-13(15-9-6-10-16(11-15)22(2,19)20)17(18)21-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyULNPCGDWKFALEQ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of benzyl 2-(3-methylsulfonylphenyl)propanoate (CID 155444824) is benzyl 2-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for benzyl 2-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for benzyl 2-(3-methylsulfonylphenyl)propanoate is CC(C(=O)OCc1ccccc1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of benzyl 2-(3-methylsulfonylphenyl)propanoate?
The InChIKey is ULNPCGDWKFALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13(15-9-6-10-16(11-15)22(2,19)20)17(18)21-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3.
What are the key properties of benzyl 2-(3-methylsulfonylphenyl)propanoate?
benzyl 2-(3-methylsulfonylphenyl)propanoate has a molecular weight of 318.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 155444824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).