sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate

C18H14NNaO5S — CID 23663453

IUPACsodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate
SMILESO=S(=O)(O)Oc1ccc(C(c2ccc([O-])cc2)c2ccccn2)cc1.[Na+]
InChIInChI=1S/C18H15NO5S.Na/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23;/h1-12,18,20H,(H,21,22,23);/q;+1/p-1
InChIKeyJHXGMACYSBECRB-UHFFFAOYSA-M
MW379.37 g/mol
LogP-0.48
Rot. Bonds5

About sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate

sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate (PubChem CID 23663453) has the molecular formula C18H14NNaO5S and a molecular weight of 379.37 g/mol. Its IUPAC name is sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate.

Molecular Properties

Compound Namesodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate
PubChem CID23663453
Molecular FormulaC18H14NNaO5S
Molecular Weight379.37 g/mol
Exact Mass379.05
IUPAC Namesodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate
SMILESO=S(=O)(O)Oc1ccc(C(c2ccc([O-])cc2)c2ccccn2)cc1.[Na+]
InChIInChI=1S/C18H15NO5S.Na/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23;/h1-12,18,20H,(H,21,22,23);/q;+1/p-1
InChIKeyJHXGMACYSBECRB-UHFFFAOYSA-M
XLogP-0.48
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.48
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 sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate?
The IUPAC name of sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate (CID 23663453) is sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate.
What is the SMILES notation for sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate?
The canonical SMILES for sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate is O=S(=O)(O)Oc1ccc(C(c2ccc([O-])cc2)c2ccccn2)cc1.[Na+].
What is the InChIKey of sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate?
The InChIKey is JHXGMACYSBECRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO5S.Na/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23;/h1-12,18,20H,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate?
sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate has a molecular weight of 379.37 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate is sourced from PubChem (CID 23663453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).