bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid

C13H14N2O4S — CID 174303296

IUPACbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid
SMILESCc1nccc(S(=O)(=O)O)n1.Oc1ccc2c(c1)CC2
InChIInChI=1S/C8H8O.C5H6N2O3S/c9-8-4-3-6-1-2-7(6)5-8;1-4-6-3-2-5(7-4)11(8,9)10/h3-5,9H,1-2H2;2-3H,1H3,(H,8,9,10)
InChIKeyYGTFRZMKILGKJZ-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.52
Rot. Bonds1

About bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid

bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid (PubChem CID 174303296) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid
PubChem CID174303296
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid
SMILESCc1nccc(S(=O)(=O)O)n1.Oc1ccc2c(c1)CC2
InChIInChI=1S/C8H8O.C5H6N2O3S/c9-8-4-3-6-1-2-7(6)5-8;1-4-6-3-2-5(7-4)11(8,9)10/h3-5,9H,1-2H2;2-3H,1H3,(H,8,9,10)
InChIKeyYGTFRZMKILGKJZ-UHFFFAOYSA-N
XLogP1.52
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
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 bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid?
The IUPAC name of bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid (CID 174303296) is bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid.
What is the SMILES notation for bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid?
The canonical SMILES for bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid is Cc1nccc(S(=O)(=O)O)n1.Oc1ccc2c(c1)CC2.
What is the InChIKey of bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid?
The InChIKey is YGTFRZMKILGKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C5H6N2O3S/c9-8-4-3-6-1-2-7(6)5-8;1-4-6-3-2-5(7-4)11(8,9)10/h3-5,9H,1-2H2;2-3H,1H3,(H,8,9,10).
What are the key properties of bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid?
bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid has a molecular weight of 294.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid is sourced from PubChem (CID 174303296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).