benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate

C18H19FO4S — CID 155929847

IUPACbenzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
SMILESO=C(CCS(=O)(=O)CCc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C18H19FO4S/c19-17-8-6-15(7-9-17)10-12-24(21,22)13-11-18(20)23-14-16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyLQFIPCHFDLQYTR-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.92
Rot. Bonds8

About benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate

benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate (PubChem CID 155929847) has the molecular formula C18H19FO4S and a molecular weight of 350.41 g/mol. Its IUPAC name is benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
PubChem CID155929847
Molecular FormulaC18H19FO4S
Molecular Weight350.41 g/mol
Exact Mass350.10
IUPAC Namebenzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
SMILESO=C(CCS(=O)(=O)CCc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C18H19FO4S/c19-17-8-6-15(7-9-17)10-12-24(21,22)13-11-18(20)23-14-16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyLQFIPCHFDLQYTR-UHFFFAOYSA-N
XLogP2.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate?
The IUPAC name of benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate (CID 155929847) is benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate.
What is the SMILES notation for benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate?
The canonical SMILES for benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate is O=C(CCS(=O)(=O)CCc1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate?
The InChIKey is LQFIPCHFDLQYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4S/c19-17-8-6-15(7-9-17)10-12-24(21,22)13-11-18(20)23-14-16-4-2-1-3-5-16/h1-9H,10-14H2.
What are the key properties of benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate?
benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate has a molecular weight of 350.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate is sourced from PubChem (CID 155929847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).