sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate

C20H16NNaO7S — CID 155797231

IUPACsodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate
SMILESO=C(O)COc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+]
InChIInChI=1S/C20H17NO7S.Na/c22-19(23)13-27-16-8-4-14(5-9-16)20(18-3-1-2-12-21-18)15-6-10-17(11-7-15)28-29(24,25)26;/h1-12,20H,13H2,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyBVGMKJWFYRGZTN-UHFFFAOYSA-M
MW437.41 g/mol
LogP-0.43
Rot. Bonds8

About sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate

sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate (PubChem CID 155797231) has the molecular formula C20H16NNaO7S and a molecular weight of 437.41 g/mol. Its IUPAC name is sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate.

Molecular Properties

Compound Namesodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate
PubChem CID155797231
Molecular FormulaC20H16NNaO7S
Molecular Weight437.41 g/mol
Exact Mass437.05
IUPAC Namesodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate
SMILESO=C(O)COc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+]
InChIInChI=1S/C20H17NO7S.Na/c22-19(23)13-27-16-8-4-14(5-9-16)20(18-3-1-2-12-21-18)15-6-10-17(11-7-15)28-29(24,25)26;/h1-12,20H,13H2,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyBVGMKJWFYRGZTN-UHFFFAOYSA-M
XLogP-0.43
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]acetic acid
CID 155797235
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
CID 89286436
2-[4-(pyridin-2-ylsulfamoyl)phenoxy]acetic acid
CID 43132249
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
2-[bis(4-prop-2-ynoxyphenyl)methyl]pyridine;bis(gold(1+))
CID 177482681
2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
CID 10989451
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CID 71491789
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
2-phenoxyacetic acid;titanium
CID 174896747
2-[phenyl(pyridin-2-yl)methyl]pyridine
CID 4110137
[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate
CID 162673252

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate?
The IUPAC name of sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate (CID 155797231) is sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate.
What is the SMILES notation for sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate?
The canonical SMILES for sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate is O=C(O)COc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].
What is the InChIKey of sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate?
The InChIKey is BVGMKJWFYRGZTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17NO7S.Na/c22-19(23)13-27-16-8-4-14(5-9-16)20(18-3-1-2-12-21-18)15-6-10-17(11-7-15)28-29(24,25)26;/h1-12,20H,13H2,(H,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate?
sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate has a molecular weight of 437.41 g/mol, XLogP of -0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[[4-(carboxymethoxy)phenyl]-pyridin-2-ylmethyl]phenyl] sulfate is sourced from PubChem (CID 155797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).