3-(4-chlorobenzoyl)sulfonylpropanoic acid

C10H9ClO5S — CID 171115073

IUPAC3-(4-chlorobenzoyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO5S/c11-8-3-1-7(2-4-8)10(14)17(15,16)6-5-9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyCOEOHZYLYHFAQA-UHFFFAOYSA-N
MW276.70 g/mol
LogP1.37
Rot. Bonds4

About 3-(4-chlorobenzoyl)sulfonylpropanoic acid

3-(4-chlorobenzoyl)sulfonylpropanoic acid (PubChem CID 171115073) has the molecular formula C10H9ClO5S and a molecular weight of 276.70 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)sulfonylpropanoic acid
PubChem CID171115073
Molecular FormulaC10H9ClO5S
Molecular Weight276.70 g/mol
Exact Mass275.99
IUPAC Name3-(4-chlorobenzoyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO5S/c11-8-3-1-7(2-4-8)10(14)17(15,16)6-5-9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyCOEOHZYLYHFAQA-UHFFFAOYSA-N
XLogP1.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-chlorobenzoyl)sulfonylpropanoic acid (CID 171115073) is 3-(4-chlorobenzoyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-chlorobenzoyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-chlorobenzoyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)sulfonylpropanoic acid?
The InChIKey is COEOHZYLYHFAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO5S/c11-8-3-1-7(2-4-8)10(14)17(15,16)6-5-9(12)13/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(4-chlorobenzoyl)sulfonylpropanoic acid?
3-(4-chlorobenzoyl)sulfonylpropanoic acid has a molecular weight of 276.70 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)sulfonylpropanoic acid is sourced from PubChem (CID 171115073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).