4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one

C16H16N2O4S — CID 44887214

IUPAC4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
SMILESC[n+]1cc2ccccc2c(=O)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8N2O.C7H8O3S/c1-11-6-7-4-2-3-5-8(7)9(12)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyAAQFMSAEUMGCED-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.25
Rot. Bonds1

About 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one

4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one (PubChem CID 44887214) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
PubChem CID44887214
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
SMILESC[n+]1cc2ccccc2c(=O)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8N2O.C7H8O3S/c1-11-6-7-4-2-3-5-8(7)9(12)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyAAQFMSAEUMGCED-UHFFFAOYSA-N
XLogP1.25
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;2H-phthalazin-1-one
CID 172766025
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
CID 12694148
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one?
The IUPAC name of 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one (CID 44887214) is 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one.
What is the SMILES notation for 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one?
The canonical SMILES for 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one is C[n+]1cc2ccccc2c(=O)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one?
The InChIKey is AAQFMSAEUMGCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C7H8O3S/c1-11-6-7-4-2-3-5-8(7)9(12)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one?
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one has a molecular weight of 332.38 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one is sourced from PubChem (CID 44887214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).