(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid

C16H14F2O4S — CID 58694778

IUPAC(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14F2O4S/c1-23(21,22)14-4-2-10(3-5-14)15(9-16(19)20)11-6-12(17)8-13(18)7-11/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyOJDVWVPYDPFOPW-OAHLLOKOSA-N
MW340.35 g/mol
LogP2.97
Rot. Bonds5

About (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid

(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 58694778) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
PubChem CID58694778
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14F2O4S/c1-23(21,22)14-4-2-10(3-5-14)15(9-16(19)20)11-6-12(17)8-13(18)7-11/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyOJDVWVPYDPFOPW-OAHLLOKOSA-N
XLogP2.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid (CID 58694778) is (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc([C@@H](CC(=O)O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is OJDVWVPYDPFOPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-23(21,22)14-4-2-10(3-5-14)15(9-16(19)20)11-6-12(17)8-13(18)7-11/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid?
(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 340.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 58694778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).