sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate

C13H13N2NaO7S — CID 134126170

IUPACsodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(O)S(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H14N2O7S.Na/c1-20-10-7-11(21-2)15-13(14-10)22-9-6-4-3-5-8(9)12(16)23(17,18)19;/h3-7,12,16H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyMYMZGUZWCNXSSP-UHFFFAOYSA-M
MW364.31 g/mol
LogP-2.17
Rot. Bonds6

About sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate

sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate (PubChem CID 134126170) has the molecular formula C13H13N2NaO7S and a molecular weight of 364.31 g/mol. Its IUPAC name is sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate
PubChem CID134126170
Molecular FormulaC13H13N2NaO7S
Molecular Weight364.31 g/mol
Exact Mass364.03
IUPAC Namesodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(O)S(=O)(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H14N2O7S.Na/c1-20-10-7-11(21-2)15-13(14-10)22-9-6-4-3-5-8(9)12(16)23(17,18)19;/h3-7,12,16H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyMYMZGUZWCNXSSP-UHFFFAOYSA-M
XLogP-2.17
TPSA130.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate?
The IUPAC name of sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate (CID 134126170) is sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate.
What is the SMILES notation for sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate?
The canonical SMILES for sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate is COc1cc(OC)nc(Oc2ccccc2C(O)S(=O)(=O)[O-])n1.[Na+].
What is the InChIKey of sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate?
The InChIKey is MYMZGUZWCNXSSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O7S.Na/c1-20-10-7-11(21-2)15-13(14-10)22-9-6-4-3-5-8(9)12(16)23(17,18)19;/h3-7,12,16H,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate?
sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate has a molecular weight of 364.31 g/mol, XLogP of -2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-hydroxymethanesulfonate is sourced from PubChem (CID 134126170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).