2H-phthalazin-1-one;sulfuric acid

C8H8N2O5S — CID 158817716

IUPAC2H-phthalazin-1-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.H2O4S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-5(2,3)4/h1-5H,(H,10,11);(H2,1,2,3,4)
InChIKeyIVLZJUKJNMMRQT-UHFFFAOYSA-N
MW244.23 g/mol
LogP0.27
Rot. Bonds

About 2H-phthalazin-1-one;sulfuric acid

2H-phthalazin-1-one;sulfuric acid (PubChem CID 158817716) has the molecular formula C8H8N2O5S and a molecular weight of 244.23 g/mol. Its IUPAC name is 2H-phthalazin-1-one;sulfuric acid.

Molecular Properties

Compound Name2H-phthalazin-1-one;sulfuric acid
PubChem CID158817716
Molecular FormulaC8H8N2O5S
Molecular Weight244.23 g/mol
Exact Mass244.02
IUPAC Name2H-phthalazin-1-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.H2O4S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-5(2,3)4/h1-5H,(H,10,11);(H2,1,2,3,4)
InChIKeyIVLZJUKJNMMRQT-UHFFFAOYSA-N
XLogP0.27
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 50.27
H-Bond Donors ≤ 53
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 2H-phthalazin-1-one;sulfuric acid?
The IUPAC name of 2H-phthalazin-1-one;sulfuric acid (CID 158817716) is 2H-phthalazin-1-one;sulfuric acid.
What is the SMILES notation for 2H-phthalazin-1-one;sulfuric acid?
The canonical SMILES for 2H-phthalazin-1-one;sulfuric acid is O=S(=O)(O)O.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;sulfuric acid?
The InChIKey is IVLZJUKJNMMRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.H2O4S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-5(2,3)4/h1-5H,(H,10,11);(H2,1,2,3,4).
What are the key properties of 2H-phthalazin-1-one;sulfuric acid?
2H-phthalazin-1-one;sulfuric acid has a molecular weight of 244.23 g/mol, XLogP of 0.27, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;sulfuric acid is sourced from PubChem (CID 158817716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).