4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one

C14H10N2O5S — CID 135991549

IUPAC4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(O)c(OOOS)c2)c2ccccc12
InChIInChI=1S/C14H10N2O5S/c17-11-6-5-8(7-12(11)19-20-21-22)13-9-3-1-2-4-10(9)14(18)16-15-13/h1-7,17,22H,(H,16,18)
InChIKeyXDTFTAXMMDAWAX-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.38
Rot. Bonds4

About 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one

4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one (PubChem CID 135991549) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one
PubChem CID135991549
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(O)c(OOOS)c2)c2ccccc12
InChIInChI=1S/C14H10N2O5S/c17-11-6-5-8(7-12(11)19-20-21-22)13-9-3-1-2-4-10(9)14(18)16-15-13/h1-7,17,22H,(H,16,18)
InChIKeyXDTFTAXMMDAWAX-UHFFFAOYSA-N
XLogP2.38
TPSA93.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-quinolin-7-yl-2H-phthalazin-1-one
CID 106519755
[4-(4-oxo-3H-phthalazin-1-yl)phenoxy]carbonylazanide;rhenium
CID 147338536
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-(3-aminophenyl)-2H-phthalazin-1-one;hydrochloride
CID 157040138
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
CID 110187327
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
CID 12850964

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one (CID 135991549) is 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(O)c(OOOS)c2)c2ccccc12.
What is the InChIKey of 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one?
The InChIKey is XDTFTAXMMDAWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c17-11-6-5-8(7-12(11)19-20-21-22)13-9-3-1-2-4-10(9)14(18)16-15-13/h1-7,17,22H,(H,16,18).
What are the key properties of 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one?
4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one has a molecular weight of 318.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 135991549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).