phthalazin-1-yl methanesulfonate

C9H8N2O3S — CID 173162760

IUPACphthalazin-1-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nncc2ccccc12
InChIInChI=1S/C9H8N2O3S/c1-15(12,13)14-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyBIDZEMDFEDZINN-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.97
Rot. Bonds2

About phthalazin-1-yl methanesulfonate

phthalazin-1-yl methanesulfonate (PubChem CID 173162760) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is phthalazin-1-yl methanesulfonate.

Molecular Properties

Compound Namephthalazin-1-yl methanesulfonate
PubChem CID173162760
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namephthalazin-1-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nncc2ccccc12
InChIInChI=1S/C9H8N2O3S/c1-15(12,13)14-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyBIDZEMDFEDZINN-UHFFFAOYSA-N
XLogP0.97
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phthalazin-1-yl methanesulfonate?
The IUPAC name of phthalazin-1-yl methanesulfonate (CID 173162760) is phthalazin-1-yl methanesulfonate.
What is the SMILES notation for phthalazin-1-yl methanesulfonate?
The canonical SMILES for phthalazin-1-yl methanesulfonate is CS(=O)(=O)Oc1nncc2ccccc12.
What is the InChIKey of phthalazin-1-yl methanesulfonate?
The InChIKey is BIDZEMDFEDZINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-15(12,13)14-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3.
What are the key properties of phthalazin-1-yl methanesulfonate?
phthalazin-1-yl methanesulfonate has a molecular weight of 224.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phthalazin-1-yl methanesulfonate is sourced from PubChem (CID 173162760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).