[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate

C18H15NO8S2 — CID 5243

IUPAC[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
InChIKeyUJIDKYTZIQTXPM-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.62
Rot. Bonds7

About [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate

[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate (PubChem CID 5243) has the molecular formula C18H15NO8S2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
PubChem CID5243
Molecular FormulaC18H15NO8S2
Molecular Weight437.45 g/mol
Exact Mass437.02
IUPAC Name[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
InChIKeyUJIDKYTZIQTXPM-UHFFFAOYSA-N
XLogP2.62
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium Picosulfate
CID 68654
4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
3-[5-(3-Hydroxyphenyl)pyridin-2-yl]phenol
CID 25093398
4-[2-(2-Pyridinyl)ethyl]phenol
CID 279650
Sodium;4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate
CID 23663453
4-(Pyridin-2-ylmethyl)phenol
CID 603599
trans-6-[1-Ethyl-2-(4-hydroxy-phenyl)-propyl]-pyridin-3-ol
CID 44224542
trans-6-[1-Ethyl-2-(4-hydroxy-phenyl)-butyl]-pyridin-3-ol
CID 44224544
4-[5-(4-Hydroxyphenyl)-3-pyridinyl]phenol
CID 10422855
3-Fluoro-4''-(1-(pyridin-4-yl)propyl)biphenyl-4-ol
CID 46854606
4''-(Pyridin-4-ylmethyl)biphenyl-3-ol
CID 46901446
3-Fluoro-4''-(pyridin-4-ylmethyl)biphenyl-4-ol
CID 46901611

Frequently Asked Questions

What is the IUPAC name of [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate (CID 5243) is [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate is O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate?
The InChIKey is UJIDKYTZIQTXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25).
What are the key properties of [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate?
[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate has a molecular weight of 437.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 5243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).