3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid

C16H15FO4S — CID 90047006

IUPAC3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H15FO4S/c1-22(20,21)14-7-5-11(6-8-14)15(10-16(18)19)12-3-2-4-13(17)9-12/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyLENBKTCUKIJSTF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.84
Rot. Bonds5

About 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid

3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 90047006) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
PubChem CID90047006
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H15FO4S/c1-22(20,21)14-7-5-11(6-8-14)15(10-16(18)19)12-3-2-4-13(17)9-12/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyLENBKTCUKIJSTF-UHFFFAOYSA-N
XLogP2.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid (CID 90047006) is 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(C(CC(=O)O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is LENBKTCUKIJSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-22(20,21)14-7-5-11(6-8-14)15(10-16(18)19)12-3-2-4-13(17)9-12/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 90047006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).