4-methylbenzenesulfonic acid;2H-phthalazin-1-one

C15H14N2O4S — CID 172766025

IUPAC4-methylbenzenesulfonic acid;2H-phthalazin-1-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C7H8O3S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,(H,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyMIBBSLZPKQIQOE-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.16
Rot. Bonds1

About 4-methylbenzenesulfonic acid;2H-phthalazin-1-one

4-methylbenzenesulfonic acid;2H-phthalazin-1-one (PubChem CID 172766025) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2H-phthalazin-1-one.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2H-phthalazin-1-one
PubChem CID172766025
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name4-methylbenzenesulfonic acid;2H-phthalazin-1-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C7H8O3S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,(H,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyMIBBSLZPKQIQOE-UHFFFAOYSA-N
XLogP2.16
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 4-methylbenzenesulfonic acid;2H-phthalazin-1-one?
The IUPAC name of 4-methylbenzenesulfonic acid;2H-phthalazin-1-one (CID 172766025) is 4-methylbenzenesulfonic acid;2H-phthalazin-1-one.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2H-phthalazin-1-one?
The canonical SMILES for 4-methylbenzenesulfonic acid;2H-phthalazin-1-one is Cc1ccc(S(=O)(=O)O)cc1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 4-methylbenzenesulfonic acid;2H-phthalazin-1-one?
The InChIKey is MIBBSLZPKQIQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C7H8O3S/c11-8-7-4-2-1-3-6(7)5-9-10-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,(H,10,11);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2H-phthalazin-1-one?
4-methylbenzenesulfonic acid;2H-phthalazin-1-one has a molecular weight of 318.35 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2H-phthalazin-1-one is sourced from PubChem (CID 172766025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).