4-(2-propyl-4-pyridinyl)benzenesulfonic acid

C14H15NO3S — CID 21452097

IUPAC4-(2-propyl-4-pyridinyl)benzenesulfonic acid
SMILESCCCc1cc(-c2ccc(S(=O)(=O)O)cc2)ccn1
InChIInChI=1S/C14H15NO3S/c1-2-3-13-10-12(8-9-15-13)11-4-6-14(7-5-11)19(16,17)18/h4-10H,2-3H2,1H3,(H,16,17,18)
InChIKeyRYDLIBSPDOMWCH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.95
Rot. Bonds4

About 4-(2-propyl-4-pyridinyl)benzenesulfonic acid

4-(2-propyl-4-pyridinyl)benzenesulfonic acid (PubChem CID 21452097) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(2-propyl-4-pyridinyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-propyl-4-pyridinyl)benzenesulfonic acid
PubChem CID21452097
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-(2-propyl-4-pyridinyl)benzenesulfonic acid
SMILESCCCc1cc(-c2ccc(S(=O)(=O)O)cc2)ccn1
InChIInChI=1S/C14H15NO3S/c1-2-3-13-10-12(8-9-15-13)11-4-6-14(7-5-11)19(16,17)18/h4-10H,2-3H2,1H3,(H,16,17,18)
InChIKeyRYDLIBSPDOMWCH-UHFFFAOYSA-N
XLogP2.95
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 4-(2-propyl-4-pyridinyl)benzenesulfonic acid?
The IUPAC name of 4-(2-propyl-4-pyridinyl)benzenesulfonic acid (CID 21452097) is 4-(2-propyl-4-pyridinyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-propyl-4-pyridinyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-propyl-4-pyridinyl)benzenesulfonic acid is CCCc1cc(-c2ccc(S(=O)(=O)O)cc2)ccn1.
What is the InChIKey of 4-(2-propyl-4-pyridinyl)benzenesulfonic acid?
The InChIKey is RYDLIBSPDOMWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-2-3-13-10-12(8-9-15-13)11-4-6-14(7-5-11)19(16,17)18/h4-10H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 4-(2-propyl-4-pyridinyl)benzenesulfonic acid?
4-(2-propyl-4-pyridinyl)benzenesulfonic acid has a molecular weight of 277.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propyl-4-pyridinyl)benzenesulfonic acid is sourced from PubChem (CID 21452097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).