2-phenyl-3-propan-2-ylsulfonylpropanoic acid

C12H16O4S — CID 64560377

IUPAC2-phenyl-3-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-9(2)17(15,16)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyODJUIKJULMCNMQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.68
Rot. Bonds5

About 2-phenyl-3-propan-2-ylsulfonylpropanoic acid

2-phenyl-3-propan-2-ylsulfonylpropanoic acid (PubChem CID 64560377) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-phenyl-3-propan-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-phenyl-3-propan-2-ylsulfonylpropanoic acid
PubChem CID64560377
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-phenyl-3-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-9(2)17(15,16)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyODJUIKJULMCNMQ-UHFFFAOYSA-N
XLogP1.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
CID 64558648
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
4-iodo-2-phenylpentanoic acid
CID 134988411
2-phenyl-3-(sulfamoylamino)propanoic acid
CID 114958853
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
7-methyl-2-phenyloctanoic acid
CID 83162771
2-phenylbutanedioic acid
CID 161009404
2-phenyl-3-phosphanylpropanoic acid
CID 174900432
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
CID 113493975
europium;tris(2-phenylbutanedioic acid)
CID 156846982

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-propan-2-ylsulfonylpropanoic acid?
The IUPAC name of 2-phenyl-3-propan-2-ylsulfonylpropanoic acid (CID 64560377) is 2-phenyl-3-propan-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-phenyl-3-propan-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2-phenyl-3-propan-2-ylsulfonylpropanoic acid is CC(C)S(=O)(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-propan-2-ylsulfonylpropanoic acid?
The InChIKey is ODJUIKJULMCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9(2)17(15,16)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14).
What are the key properties of 2-phenyl-3-propan-2-ylsulfonylpropanoic acid?
2-phenyl-3-propan-2-ylsulfonylpropanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-propan-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 64560377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).