benzenesulfonic acid;propanoic acid

C9H12O5S — CID 6713682

IUPACbenzenesulfonic acid;propanoic acid
SMILESCCC(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C3H6O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H,7,8,9);2H2,1H3,(H,4,5)
InChIKeyULVNJVIRERCODC-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.41
Rot. Bonds2

About benzenesulfonic acid;propanoic acid

benzenesulfonic acid;propanoic acid (PubChem CID 6713682) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is benzenesulfonic acid;propanoic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;propanoic acid
PubChem CID6713682
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Namebenzenesulfonic acid;propanoic acid
SMILESCCC(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C3H6O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H,7,8,9);2H2,1H3,(H,4,5)
InChIKeyULVNJVIRERCODC-UHFFFAOYSA-N
XLogP1.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.41
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;propanoic acid?
The IUPAC name of benzenesulfonic acid;propanoic acid (CID 6713682) is benzenesulfonic acid;propanoic acid.
What is the SMILES notation for benzenesulfonic acid;propanoic acid?
The canonical SMILES for benzenesulfonic acid;propanoic acid is CCC(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;propanoic acid?
The InChIKey is ULVNJVIRERCODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C3H6O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H,(H,7,8,9);2H2,1H3,(H,4,5).
What are the key properties of benzenesulfonic acid;propanoic acid?
benzenesulfonic acid;propanoic acid has a molecular weight of 232.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;propanoic acid is sourced from PubChem (CID 6713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).