4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid

C17H18O5S — CID 74995008

IUPAC4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid
SMILESCS(=O)(=O)c1ccc(C(CO)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)
InChIKeyBBBDYOCLJIKLKC-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.03
Rot. Bonds6

About 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid

4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid (PubChem CID 74995008) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid
PubChem CID74995008
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid
SMILESCS(=O)(=O)c1ccc(C(CO)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)
InChIKeyBBBDYOCLJIKLKC-UHFFFAOYSA-N
XLogP2.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid?
The IUPAC name of 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid (CID 74995008) is 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid.
What is the SMILES notation for 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid?
The canonical SMILES for 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid is CS(=O)(=O)c1ccc(C(CO)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid?
The InChIKey is BBBDYOCLJIKLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20).
What are the key properties of 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid?
4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid has a molecular weight of 334.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbutanoic acid is sourced from PubChem (CID 74995008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).