3-(4-chlorophenyl)sulfonylpropanoic acid

C9H9ClO4S — CID 573910

IUPAC3-(4-chlorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyZEYRBFCQZXZIQU-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.59
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonylpropanoic acid

3-(4-chlorophenyl)sulfonylpropanoic acid (PubChem CID 573910) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonylpropanoic acid
PubChem CID573910
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name3-(4-chlorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyZEYRBFCQZXZIQU-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfonylpropanoic acid (CID 573910) is 3-(4-chlorophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonylpropanoic acid?
The InChIKey is ZEYRBFCQZXZIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 3-(4-chlorophenyl)sulfonylpropanoic acid?
3-(4-chlorophenyl)sulfonylpropanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 573910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).