(E)-2-pyrimidin-5-ylethenesulfonic acid

C6H6N2O3S — CID 18456817

IUPAC(E)-2-pyrimidin-5-ylethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1cncnc1
InChIInChI=1S/C6H6N2O3S/c9-12(10,11)2-1-6-3-7-5-8-4-6/h1-5H,(H,9,10,11)/b2-1+
InChIKeyZSVQWJPRAQPRJA-OWOJBTEDSA-N
MW186.19 g/mol
LogP0.34
Rot. Bonds2

About (E)-2-pyrimidin-5-ylethenesulfonic acid

(E)-2-pyrimidin-5-ylethenesulfonic acid (PubChem CID 18456817) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is (E)-2-pyrimidin-5-ylethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-pyrimidin-5-ylethenesulfonic acid
PubChem CID18456817
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name(E)-2-pyrimidin-5-ylethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1cncnc1
InChIInChI=1S/C6H6N2O3S/c9-12(10,11)2-1-6-3-7-5-8-4-6/h1-5H,(H,9,10,11)/b2-1+
InChIKeyZSVQWJPRAQPRJA-OWOJBTEDSA-N
XLogP0.34
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-2-pyrimidin-5-ylethenesulfonic acid?
The IUPAC name of (E)-2-pyrimidin-5-ylethenesulfonic acid (CID 18456817) is (E)-2-pyrimidin-5-ylethenesulfonic acid.
What is the SMILES notation for (E)-2-pyrimidin-5-ylethenesulfonic acid?
The canonical SMILES for (E)-2-pyrimidin-5-ylethenesulfonic acid is O=S(=O)(O)/C=C/c1cncnc1.
What is the InChIKey of (E)-2-pyrimidin-5-ylethenesulfonic acid?
The InChIKey is ZSVQWJPRAQPRJA-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-12(10,11)2-1-6-3-7-5-8-4-6/h1-5H,(H,9,10,11)/b2-1+.
What are the key properties of (E)-2-pyrimidin-5-ylethenesulfonic acid?
(E)-2-pyrimidin-5-ylethenesulfonic acid has a molecular weight of 186.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-pyrimidin-5-ylethenesulfonic acid is sourced from PubChem (CID 18456817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).