3-(4-chlorophenyl)sulfonylbutanoic acid

C10H11ClO4S — CID 2739087

IUPAC3-(4-chlorophenyl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyNPUIQANQRDIHLU-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.98
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonylbutanoic acid

3-(4-chlorophenyl)sulfonylbutanoic acid (PubChem CID 2739087) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonylbutanoic acid
PubChem CID2739087
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name3-(4-chlorophenyl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyNPUIQANQRDIHLU-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonylbutanoic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfonylbutanoic acid (CID 2739087) is 3-(4-chlorophenyl)sulfonylbutanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonylbutanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfonylbutanoic acid is CC(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonylbutanoic acid?
The InChIKey is NPUIQANQRDIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)sulfonylbutanoic acid?
3-(4-chlorophenyl)sulfonylbutanoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonylbutanoic acid is sourced from PubChem (CID 2739087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).