(2R)-2-methylsulfonyl-3-phenylpropanoic acid

C10H12O4S — CID 93311954

IUPAC(2R)-2-methylsulfonyl-3-phenylpropanoic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O4S/c1-15(13,14)9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyJGGPWKJQGSGQNT-SECBINFHSA-N
MW228.27 g/mol
LogP0.73
Rot. Bonds4

About (2R)-2-methylsulfonyl-3-phenylpropanoic acid

(2R)-2-methylsulfonyl-3-phenylpropanoic acid (PubChem CID 93311954) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2R)-2-methylsulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methylsulfonyl-3-phenylpropanoic acid
PubChem CID93311954
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name(2R)-2-methylsulfonyl-3-phenylpropanoic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O4S/c1-15(13,14)9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyJGGPWKJQGSGQNT-SECBINFHSA-N
XLogP0.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfonyl-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-methylsulfonyl-3-phenylpropanoic acid (CID 93311954) is (2R)-2-methylsulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-methylsulfonyl-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-methylsulfonyl-3-phenylpropanoic acid is CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-methylsulfonyl-3-phenylpropanoic acid?
The InChIKey is JGGPWKJQGSGQNT-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O4S/c1-15(13,14)9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m1/s1.
What are the key properties of (2R)-2-methylsulfonyl-3-phenylpropanoic acid?
(2R)-2-methylsulfonyl-3-phenylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 93311954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).