3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid

C22H20O3S — CID 2754443

IUPAC3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid
SMILESCSc1ccc(C(O)(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-26-20-13-11-19(12-14-20)22(25,15-21(23)24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,25H,15H2,1H3,(H,23,24)
InChIKeyPFLUYVDPPNNHND-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.79
Rot. Bonds6

About 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid

3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid (PubChem CID 2754443) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid
PubChem CID2754443
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid
SMILESCSc1ccc(C(O)(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-26-20-13-11-19(12-14-20)22(25,15-21(23)24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,25H,15H2,1H3,(H,23,24)
InChIKeyPFLUYVDPPNNHND-UHFFFAOYSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
CID 159923023
3-hydroxy-3-[4-(methoxymethoxy)phenyl]-3-phenylpropanoic acid
CID 18473837
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
CID 130199319
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
CID 175973541
2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 43803729

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid (CID 2754443) is 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid is CSc1ccc(C(O)(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid?
The InChIKey is PFLUYVDPPNNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-26-20-13-11-19(12-14-20)22(25,15-21(23)24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,25H,15H2,1H3,(H,23,24).
What are the key properties of 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid?
3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 364.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 2754443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).