benzyl 3-(3-methylsulfonylphenyl)propanoate

C17H18O4S — CID 174937202

IUPACbenzyl 3-(3-methylsulfonylphenyl)propanoate
SMILESCS(=O)(=O)c1cccc(CCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18O4S/c1-22(19,20)16-9-5-8-14(12-16)10-11-17(18)21-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyQCEAKQJZINWHIZ-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.77
Rot. Bonds6

About benzyl 3-(3-methylsulfonylphenyl)propanoate

benzyl 3-(3-methylsulfonylphenyl)propanoate (PubChem CID 174937202) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is benzyl 3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(3-methylsulfonylphenyl)propanoate
PubChem CID174937202
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namebenzyl 3-(3-methylsulfonylphenyl)propanoate
SMILESCS(=O)(=O)c1cccc(CCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18O4S/c1-22(19,20)16-9-5-8-14(12-16)10-11-17(18)21-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyQCEAKQJZINWHIZ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
azane;benzyl 3-phenylpropanoate
CID 175136325
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of benzyl 3-(3-methylsulfonylphenyl)propanoate (CID 174937202) is benzyl 3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for benzyl 3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for benzyl 3-(3-methylsulfonylphenyl)propanoate is CS(=O)(=O)c1cccc(CCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is QCEAKQJZINWHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-22(19,20)16-9-5-8-14(12-16)10-11-17(18)21-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of benzyl 3-(3-methylsulfonylphenyl)propanoate?
benzyl 3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 318.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 174937202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).