2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid

C13H14O5S — CID 82165157

IUPAC2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C13H14O5S/c1-8(13(15)16)19(17,18)11-6-4-10(5-7-11)12(14)9-2-3-9/h4-9H,2-3H2,1H3,(H,15,16)
InChIKeyDFFJMRAWKQRXIM-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid

2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid (PubChem CID 82165157) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
PubChem CID82165157
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C13H14O5S/c1-8(13(15)16)19(17,18)11-6-4-10(5-7-11)12(14)9-2-3-9/h4-9H,2-3H2,1H3,(H,15,16)
InChIKeyDFFJMRAWKQRXIM-UHFFFAOYSA-N
XLogP1.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid (CID 82165157) is 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid?
The InChIKey is DFFJMRAWKQRXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-8(13(15)16)19(17,18)11-6-4-10(5-7-11)12(14)9-2-3-9/h4-9H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid?
2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 82165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).