4-(benzenesulfonyl)butanoic acid

C10H12O4S — CID 6499590

IUPAC4-(benzenesulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c11-10(12)7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyDBHMOMYHWIMTRS-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.33
Rot. Bonds5

About 4-(benzenesulfonyl)butanoic acid

4-(benzenesulfonyl)butanoic acid (PubChem CID 6499590) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)butanoic acid
PubChem CID6499590
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-(benzenesulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c11-10(12)7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyDBHMOMYHWIMTRS-UHFFFAOYSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)butanoic acid?
The IUPAC name of 4-(benzenesulfonyl)butanoic acid (CID 6499590) is 4-(benzenesulfonyl)butanoic acid.
What is the SMILES notation for 4-(benzenesulfonyl)butanoic acid?
The canonical SMILES for 4-(benzenesulfonyl)butanoic acid is O=C(O)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)butanoic acid?
The InChIKey is DBHMOMYHWIMTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-10(12)7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12).
What are the key properties of 4-(benzenesulfonyl)butanoic acid?
4-(benzenesulfonyl)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)butanoic acid is sourced from PubChem (CID 6499590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).