4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid

C17H17FO4S — CID 66578013

IUPAC4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-23(21,22)16(17(19)20)11-4-12-2-5-13(6-3-12)14-7-9-15(18)10-8-14/h2-3,5-10,16H,4,11H2,1H3,(H,19,20)
InChIKeyLUECSIYSDPIVPL-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.92
Rot. Bonds6

About 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid

4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid (PubChem CID 66578013) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid
PubChem CID66578013
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-23(21,22)16(17(19)20)11-4-12-2-5-13(6-3-12)14-7-9-15(18)10-8-14/h2-3,5-10,16H,4,11H2,1H3,(H,19,20)
InChIKeyLUECSIYSDPIVPL-UHFFFAOYSA-N
XLogP2.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid (CID 66578013) is 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid is CS(=O)(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid?
The InChIKey is LUECSIYSDPIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-23(21,22)16(17(19)20)11-4-12-2-5-13(6-3-12)14-7-9-15(18)10-8-14/h2-3,5-10,16H,4,11H2,1H3,(H,19,20).
What are the key properties of 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid?
4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)phenyl]-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 66578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).