3-(4-sulfophenyl)butanoic acid

C10H12O5S — CID 14921173

IUPAC3-(4-sulfophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyMRXFSOHFNUZITK-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.51
Rot. Bonds4

About 3-(4-sulfophenyl)butanoic acid

3-(4-sulfophenyl)butanoic acid (PubChem CID 14921173) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(4-sulfophenyl)butanoic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)butanoic acid
PubChem CID14921173
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(4-sulfophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyMRXFSOHFNUZITK-UHFFFAOYSA-N
XLogP1.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfophenyl)butanoic acid?
The IUPAC name of 3-(4-sulfophenyl)butanoic acid (CID 14921173) is 3-(4-sulfophenyl)butanoic acid.
What is the SMILES notation for 3-(4-sulfophenyl)butanoic acid?
The canonical SMILES for 3-(4-sulfophenyl)butanoic acid is CC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-sulfophenyl)butanoic acid?
The InChIKey is MRXFSOHFNUZITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15).
What are the key properties of 3-(4-sulfophenyl)butanoic acid?
3-(4-sulfophenyl)butanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)butanoic acid is sourced from PubChem (CID 14921173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).