2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine

C19H16N2O5S — CID 139060201

IUPAC2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
SMILESC(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C12H10N2.C7H6O5S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-10H;1-4H,(H,8,9)(H,10,11,12)/b2-1+;
InChIKeySPNYJXNENWBFCG-TYYBGVCCSA-N
MW384.41 g/mol
LogP2.36
Rot. Bonds4

About 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine

2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine (PubChem CID 139060201) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine.

Molecular Properties

Compound Name2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
PubChem CID139060201
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
SMILESC(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C12H10N2.C7H6O5S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-10H;1-4H,(H,8,9)(H,10,11,12)/b2-1+;
InChIKeySPNYJXNENWBFCG-TYYBGVCCSA-N
XLogP2.36
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The IUPAC name of 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine (CID 139060201) is 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine.
What is the SMILES notation for 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The canonical SMILES for 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine is C(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The InChIKey is SPNYJXNENWBFCG-TYYBGVCCSA-N. The full InChI is InChI=1S/C12H10N2.C7H6O5S/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-10H;1-4H,(H,8,9)(H,10,11,12)/b2-1+;.
What are the key properties of 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine has a molecular weight of 384.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzenesulfonate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine is sourced from PubChem (CID 139060201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).