4-pentan-3-ylbenzenesulfonic acid

C11H16O3S — CID 58817179

IUPAC4-pentan-3-ylbenzenesulfonic acid
SMILESCCC(CC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyLZNNAMNPSXBDOT-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.84
Rot. Bonds4

About 4-pentan-3-ylbenzenesulfonic acid

4-pentan-3-ylbenzenesulfonic acid (PubChem CID 58817179) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-pentan-3-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-pentan-3-ylbenzenesulfonic acid
PubChem CID58817179
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-pentan-3-ylbenzenesulfonic acid
SMILESCCC(CC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyLZNNAMNPSXBDOT-UHFFFAOYSA-N
XLogP2.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-pentan-3-ylbenzenesulfonic acid?
The IUPAC name of 4-pentan-3-ylbenzenesulfonic acid (CID 58817179) is 4-pentan-3-ylbenzenesulfonic acid.
What is the SMILES notation for 4-pentan-3-ylbenzenesulfonic acid?
The canonical SMILES for 4-pentan-3-ylbenzenesulfonic acid is CCC(CC)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-pentan-3-ylbenzenesulfonic acid?
The InChIKey is LZNNAMNPSXBDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 4-pentan-3-ylbenzenesulfonic acid?
4-pentan-3-ylbenzenesulfonic acid has a molecular weight of 228.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-ylbenzenesulfonic acid is sourced from PubChem (CID 58817179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).